123-79-5 structure, C22H42O4

Dioctyl adipate

CAS No.

123-79-5

Formula:

C22H42O4

Basic Info

Dioctyl adipate (DOA) is a plasticizer. DOA is a diester of adipic acid and two equivalents of n-octanol. Its chemical formula is C22H42O4.
DEHA is sometimes incorrectly called dioctyl adipate.

Formula
C22H42O4
Molecular Weight
370.566
Exact Mass
370.308
LogP
6.3542
PSA
52.6
Synonyms

Dicaprylyl adipate

Adipinsaeure-dioctylester

Hexanedioic acid, dioctyl ester

dioctyl adipate

Adimoll DO

dioctyl hexanedioate

dicapryl adipate

Di-n-octyl adipate

Adipic acid, dioctyl ester

Octyl adipate

adipic dioctyl ester

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Properties

Appearance & Physical State
Colorless oily liquid
Density
0.929 g/cm3
Boiling Point
398.2ºC at 760 mmHg
Melting Point
-60ºC
Flash Point
178.6ºC
Refractive Index
1.4474
Storage Condition
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.

Safety Info

WGK Germany
3

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 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name dioctyl hexanedioate

1.2 Other means of identification

Product number -
Other names Dicaprylyl adipate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
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

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

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

Storage

none

Disposal

none

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
dioctyl hexanedioate dioctyl hexanedioate 123-79-5 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

Remove contaminated clothes. Rinse and then wash skin with water and soap.

In case of eye contact

Rinse with plenty of water (remove contact lenses if easily possible).

If swallowed

Rinse mouth. Give one or two glasses of water to drink.

4.2 Most important symptoms/effects, acute and delayed

no data available

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

/SRP:/ Basic Treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Esters and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

FOAM, CARBON DIOXIDE, DRY CHEMICAL ...

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

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable containers. Carefully collect remainder. Then store and dispose of according to local regulations.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

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

Separated from strong oxidants and strong acids. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.

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 Colorless oily liquid
Colour COLORLESS OR VERY PALE AMBER LIQUID
Odour SLIGHT, AROMATIC SMELL
Melting point/ freezing point -60ºC
Boiling point or initial boiling point and boiling range 398.2ºC at 760 mmHg
Flammability Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 178.6ºC
Auto-ignition temperature 340°C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 1.89X10-2 Pa sec @ 7.49°C (280.65 K)
Solubility INSOL IN WATER @ 25 DEG C; INSOL OR VERY SLIGHTLY SOL IN GLYCERINE & GLYCOLS; SOL IN MOST ORGANIC SOLVENTS
Partition coefficient n-octanol/water (log value) 8.1 (calculated)
Vapour pressure 8.50X10-7 mm Hg @ 20°C
Density and/or relative density 0.929 g/cm3
Relative vapour density (air = 1): 12.8
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

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

...CAN REACT WITH OXIDIZING MATERIALS.

10.6 Hazardous decomposition products

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

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 9110 mg/kg
  • 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: In a semi-continuous activated sludge method used to simulate sewage treatment plant biodegradation, di-n-octyl adipate was observed to undergo primary degradation of 65-96% (at concns of 5 and 20 mg/l added/24 hr)(1); in a CO2 evolution study, di-n-octyl adipate was observed to biodegrade 94% over a 35-day incubation period which corresponds to a first-order half-life of 2.7 days(1).

12.3 Bioaccumulative potential

A whole-fish BCF of 27 was observed for blue-gill fish exposed di-n-octyl adipate levels of 250 ug/l for a 28-day period(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low.

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indices(1), the Koc for di-n-octyl adipate can be estimated to be 57,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that di-n-octyl adipate is expected to be immobile in soil.

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
dioctyl hexanedioate dioctyl hexanedioate 123-79-5 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) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 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.

Spectrum

NMR Spectrum Predict 1H proton NMR
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Analysis Methods

Van Den Dool and Kratz RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
2846.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, 2. K/min, 230. C @ 60. min; T<sub>start</sub>: 50. C
Reference
Shiratsuchi, H.Shimoda, M.Imayoshi, K.Noda, K.Osajima, Y.Off-flavor compounds in spray-dried skim milk powderJ. Agric. Food Chem.1994, 42, 6, 1323-1327.
Van Den Dool and Kratz RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
2846.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; T<sub>start</sub>: 50. C
Reference
Shiratsuchi, H.Shimoda, M.Imayoshi, K.Noda, K.Osajima, Y.Volatile flavor compounds in spray-dried skim milk powderJ. Agric. Food Chem.1994, 42, 4, 984-988.
Normal alkane RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
NB-351
Retention index
2834.
Temperature Control
Method
temperature ramp
Comments
25. m/0.3 mm/0.5 μm, H2, 70. C @ 2. min, 5. K/min; T<sub>end</sub>: 250. C
Reference
Onocha, P.A.Ekundayo, O.Oyelola, O.Laakso, I.Essential oils of Dacryodes edulis (G. Don) H. J. Lam (African pear)Flavour Fragr. J.1999, 14, 2, 135-139.
Lee's RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
398.2
Temperature Control
Method
temperature ramp
Comments
30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Reference
Johnson, C.I.Urso, A.Geleta, L.Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.
Lee's RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
398.2
Temperature Control
Method
temperature ramp
Comments
30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Reference
Johnson, C.I.Urso, A.Geleta, L.Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.

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