3648-21-3 structure, C22H34O4

diheptyl phthalate

CAS No.

3648-21-3

Formula:

C22H34O4

Basic Info

Di-n-heptyl Phthalate is a Phthalate derivative and an organic extract contaminant found in drinking water, which was shown to activate Nrf-2-Mediated Antioxidant response in human cell line.

Formula
C22H34O4
Molecular Weight
362.503
Exact Mass
362.246
LogP
5.941
PSA
52.6
Synonyms

Phthalsaeure-diheptylester

di-n-octyl phthalate

Phthalic acid diheptyl

Diheptyl phthalate

Dihept-1-yl phthalate

1,2-benzenedicarboxylic acid diheptyl ester

DI-N-HEPTYL PHTHALAT

Diheptyl o-phthalate

DI-N-HEPTYL PHTHALATE

diheptyl

Heptyl phthalate

Phthalic acid diheptyl ester

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Properties

Appearance & Physical State
clear light yellow liquid
Density
0.997g/cm3
Boiling Point
396.9ºC at 760mmHg
Flash Point
211.3ºC
Refractive Index
n20/D 1.485(lit.)

Safety Info

RTECS
TI1090000
Safety Statements
S26; S36/37
WGK Germany
3
Risk Statements
R36/37/38
HS Code
2917349000
Hazard Codes

MSDS

SDS 1.0
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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name diheptyl phthalate

1.2 Other means of identification

Product number -
Other names Phthalsaeure-diheptylester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
diheptyl phthalate diheptyl phthalate 3648-21-3 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest.

In case of skin contact

Rinse and then wash skin with water and soap.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Inhalation of vapors from very hot material may cause headache, drowsiness, and convulsions. Contact with eyes may cause irritation. (USCG, 1999)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Foam, dry chemical, carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

6.3 Methods and materials for containment and cleaning up

Removal of phthalate esters (PAEs) by alpha-cyclodextrin (CD)-linked chitosan bead in aqueous solution was studied. Results of kinetic experiments indicated that diheptyl phthalate (DHpP) was adsorbed most efficiently (3.21 mg/g) ... It was concluded that the application of low cost alpha-CD-linked chitosan bead could have the potential to effectively remove PAEs from different aquatic environments.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state clear light yellow liquid
Colour Colorless liquid
Odour Practically odorless
Melting point/ freezing point no data available
Boiling point or initial boiling point and boiling range 396.9ºC at 760mmHg
Flammability Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 211.3ºC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility 0.01% in water
Partition coefficient n-octanol/water (log value) log Kow = 7.56 (est)
Vapour pressure 2.07X10-6 mm Hg at 25°C (est)
Density and/or relative density 0.997g/cm3
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

DIHEPTYL PHTHALATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. Can generate electrostatic charges. [Handling Chemicals Safely 1980. p. 250].

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and irritating fumes.

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: Diheptyl phthalate present at 100 mg/L, reached 36% of its theoretical BOD in two weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test(1,4). Diheptyl phthalate, added to an aerobic semi-continuous activated sludge apparatus at 5, 10, and 20 mg/24 hr, underwent 52, 48, and 54% degradation, respectively(2-3). Di(heptyl,nonyl,undecyl) phthalate had a half-life of 6 to 8 days in river die-away tests(5). In active microcosms containing lake water and sediment, 40 to 48% of (14)C-di(heptyl,nonyl,undecyl) phthalate radioactivity was evolved as carbon dioxide over a 41 day period; after six weeks no residual (14)C-di(heptyl,nonyl,undecyl) phthalate was found in the water column and only 2 to 6% was associated with sediments(5). In semi-continuous activated sludge tests, a primary degradation half-life of <1 day at an addition rate of 5 to 200 mg/L per 24-hour cycle was observed for di(heptyl,nonyl,undecyl) phthalate(5). In shake flask studies using an acclimated bacterial inoculum, an ultimate degradation half-life of 5 days was observed for di(heptyl,nonyl,undecyl) phthalate at an initial concentration of 20 mg/L(5). Diheptyl phthalate was biodegraded in river water from the Kako River in Japan(6). Diheptyl phthalate was biodegraded 11-16% over a 40 day incubation period with activated sludge(7).

12.3 Bioaccumulative potential

BCFs of 0.9 to 2.2 and 6.2 to 16.7 were measured for diheptyl phthalate in carp at chemical concentrations of 1 and 0.1 mg/L, respectively(1). According to a classification scheme(2), these measured BCFs suggest that bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indices(1), the Koc of diheptyl phthalate can be estimated to be 5.7X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that diheptyl phthalate is expected to be immobile in soil. In sterile microcosms containing lake water and sediment, approximately 80% of di(heptyl,nonyl,undecyl) phthalate partitioned to sediment(3).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: no data available IMDG: no data available IATA: no data available

14.2 UN Proper Shipping Name

ADR/RID: no data available
IMDG: no data available
IATA: no data available

14.3 Transport hazard class(es)

ADR/RID: no data available IMDG: no data available IATA: no data available

14.4 Packing group, if applicable

ADR/RID: no data available IMDG: no data available IATA: no data available

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
diheptyl phthalate diheptyl phthalate 3648-21-3 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 15, 2017
Revision Date Aug 15, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS
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Name: Di-n-heptyl phthalate Material Safety Data Sheet
Synonym: Phthalic acid di-n-heptyl este
CAS: 3648-21-3
Section 1 - Chemical Product   MSDS Name:Di-n-heptyl phthalate Material Safety Data Sheet
Synonym:Phthalic acid di-n-heptyl este

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3648-21-3 Di-n-heptyl phthalate 222-885-4
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3648-21-3: Germany: 5 mg/m3 TWA Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 194 - 196 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 230 deg F (> 110.00 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 0.992
Molecular Formula: C22H34O4
Molecular Weight: 362.51

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3648-21-3: TI1090000 LD50/LC50:
Not available.
Carcinogenicity:
Di-n-heptyl phthalate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 3648-21-3: No information available.
Canada
CAS# 3648-21-3 is listed on Canada's NDSL List.
CAS# 3648-21-3 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3648-21-3 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum Predict 1H proton NMR
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Analysis Methods

Kovats' RI, non-polar column, isothermal
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Column Shape
Capillary
Active Phase(℃)
OV-101
Retention index
2494.
Temperature Control
230.
Method
isothermal
Comments
50. m/0.3 mm/0.35 μm, N2
Reference
Friocourt, M.P.Berthou, F.Picart, D.Dreano, Y.Floch, H.H.Glass Capillary Column Gas Chromatography of Phthalate EstersJ. Chromatogr.1979, 172, 1, 261-271.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
OV-101
Retention index
2495.
Temperature Control
230.
Method
isothermal
Comments
50. m/0.3 mm/0.35 μm, H2
Reference
Friocourt, M.P.Berthou, F.Picart, D.Dreano, Y.Floch, H.H.Glass Capillary Column Gas Chromatography of Phthalate EstersJ. Chromatogr.1979, 172, 1, 261-271.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
SE-30
Retention index
2497.
Temperature Control
250.
Method
isothermal
Comments
42. m/0.3 mm/0.39 μm, He
Reference
Friocourt, M.P.Berthou, F.Picart, D.Dreano, Y.Floch, H.H.Glass Capillary Column Gas Chromatography of Phthalate EstersJ. Chromatogr.1979, 172, 1, 261-271.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
2472.
Temperature Control
220.
Method
isothermal
Comments
Column length: 2. m
Reference
Zulaïca, J.Guiochon, G.Séparation et identification de di-esters aliphatiques et aromatiques et de trimesters phosphoriques par chromatographie en phase gazeuseBull. Soc. Chim. Fr.1963, 6, 1242-1252.
Kovats' RI, non-polar column, custom temperature program
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Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
2500.
Temperature Control
Method
custom temperature program
Comments
He, Chromosorb G HP (80-100 mesh); Column length: 1.5 m; Program: not specified
Reference
Ramsey, J.D.Lee, T.D.Osselton, M.D.Moffat, A.C.Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analysesJ. Chromatogr.1980, 184, 2, 185-206.

Synthesis Route

Related Compound Information