81-15-2 structure, C12H15N3O6

musk xylene

CAS No.

81-15-2

Formula:

C12H15N3O6

Basic Info

Musk xylene is a synthetic musk fragrance which mimics natural musk. It has been used as a perfume fixative in a wide variety of consumer products, and is still used in some cosmetics and fragrances.
Musk xylene was once the most widely used of the "nitro-musks", but its use has declined sharply since the mid-1980s due to safety and environmental concerns. Its explosive and carcinogenic hazards are recognized to be borderline, and musk xylene is a useful example of the lowest level of such risks which need to be taken into account. However, it is a very persistent and very bioaccumulative pollutant in the aquatic environment (vPvB substance), and is the first substance to be proposed as a "substance of very high concern" (SVHC) for these reasons alone under the European Union REACH Regulation. Since no company has applied for authorisation, therefore it is banned in the EU.

Formula
C12H15N3O6
Molecular Weight
297.264
Exact Mass
297.096
LogP
4.8951
PSA
137.46
Synonyms

xylenemusk

2,4,6-trinitro-5-tert-butyl-1,3-dimethylbenzene

MUSK XLYENE

MOSCHUS XYLOL

5-tert-butyl-1,3-dimethyl-2,4,6-trinitrobenzene

1-t-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

MUSK XYLENE

Musk xyldl

musk xylol

1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-

Musk xylene solution

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Properties

Appearance & Physical State
pale yellow needle powder
Density
1.325 g/cm3
Boiling Point
392.3ºCat 760 mmHg
Melting Point
235.4ºC
Flash Point
174.2ºC
Refractive Index
1.573
Storage Condition
2-8ºC

Safety Info

Safety Statements
36/37-46-60-61-16
Risk Statements
R2
RIDADR
2956

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 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name musk xylene

1.2 Other means of identification

Product number -
Other names xylenemusk

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

Explosives, Division 1.1

Carcinogenicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H201 Explosive; mass explosion hazard

H351 Suspected of causing cancer

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P230 Keep wetted with …

P234 Keep only in original packaging.

P240 Ground and bond container and receiving equipment.

P250 Do not subject to grinding/shock/friction/….

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

P201 Obtain special instructions before use.

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

P273 Avoid release to the environment.

Response

P370+P372+P380+P373 In case of fire: Explosion risk. Evacuate area. DO NOT fight fire when fire reaches explosives.

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

P391 Collect spillage.

Storage

P401 Store in accordance with…

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
musk xylene musk xylene 81-15-2 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

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

Excerpt from ERG Guide 149 [Substances (Self-Reactive)]: Inhalation or contact with vapors, substance or decomposition products may cause severe injury or death. May produce irritating, toxic and/or corrosive gases. Runoff from fire control may cause pollution. (ERG, 2016)

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

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Aromatic hydrocarbons and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

If material on fire or involved in fire: Use water in flooding quantities as fog. Solid streams of water may spread fire. Use foam, dry chemical, or carbon dioxide. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Keep run-off water out of sewers and water sources.

5.2 Specific hazards arising from the chemical

Excerpt from ERG Guide 149 [Substances (Self-Reactive)]: Self-decomposition, self-polymerization, or self-ignition may be triggered by heat, chemical reaction, friction or impact. May be ignited by heat, sparks or flames. Some may decompose explosively when heated or involved in a fire. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. May burn violently. Decomposition or polymerization may be self-accelerating and produce large amounts of gases. Vapors or dust may form explosive mixtures with air. (ERG, 2016)

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

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a POTW is acceptable only after review by the governing authority. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must meet Hazardous Material Criteria 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

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 pale yellow needle powder
Colour Plates, needles from alcohol
Odour Sweet, musky odor
Melting point/ freezing point 235.4ºC
Boiling point or initial boiling point and boiling range 392.3ºCat 760 mmHg
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 174.2ºC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity Henry's Law constant = 7.73X10-9 atm-cu m/mol at 25°C (est)
Solubility Slightly soluble in ethanol; soluble in ethyl ether, chloroform
Partition coefficient n-octanol/water (log value) log Kow = 4.4
Vapour pressure 6.35X10-7 mm Hg at 25°C (est)
Density and/or relative density 1.325 g/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

A flammable solid.Self-decomposition or self-ignition may be triggered by heat, chemical reaction, friction or impact.

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 toxic fumes of NOx.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Mouse oral 4 g/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: Musk xylene, present at 100 mg/L, reached 2% of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI I test(1).

12.3 Bioaccumulative potential

A BCF of 1,600 was measured in fish for musk xylene using bluegill sunfish (Lepomis macrochirus) which were exposed over a 16-day period(1) to water concentrations from 5 to 47 ug/L. Bioconcentration factors of 1,400-6,740 and 640-5,820 were measured for musk xylene in fish in flow-through tests using carp (Cyprinus carpio) with a 10 week uptake period and water concentrations of 1 ug/L and 10 ug/L respectively(2). A BCF of 3,250-6,810 was measured in fish for musk xylene using carp (Cyprinus carpio) which were exposed over a 12 week period to a water concentration of 1 ug/L(3). According to a classification scheme(4), these BCF values suggest the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC).

12.4 Mobility in soil

The Koc of musk xylene is estimated as 6,300(SRC), using a log Kow of 4.4(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that Mysk xylene 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: UN2956 IMDG: UN2956 IATA: UN2956

14.2 UN Proper Shipping Name

ADR/RID: 5-tert-BUTYL-2,4,6-TRINITRO-m- XYLENE (MUSK XYLENE)
IMDG: 5-tert-BUTYL-2,4,6-TRINITRO-m- XYLENE (MUSK XYLENE)
IATA: 5-tert-BUTYL-2,4,6-TRINITRO-m- XYLENE (MUSK XYLENE)

14.3 Transport hazard class(es)

ADR/RID: unknown IMDG: unknown IATA: unknown

14.4 Packing group, if applicable

ADR/RID: unknown IMDG: unknown IATA: unknown

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

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
musk xylene musk xylene 81-15-2 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 Listed.
New Zealand Inventory of Chemicals (NZIoC) 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) Listed.

16.Other information

Information on revision

Creation Date Aug 17, 2017
Revision Date Aug 17, 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 1H NMR : Predict
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Analysis Methods

Kovats' RI, non-polar column, isothermal
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Column Shape
Capillary
Active Phase(℃)
SE-30
Retention index
1843.0
Temperature Control
100.
Method
isothermal
Comments
40. m/0.35 mm/0.35 μm
Reference
Tudor, E.Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equationsJ. Chromatogr. A1997, 779, 1-2, 287-297.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
1813.6
Temperature Control
Method
temperature ramp
Comments
2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T<sub>start</sub>: 50. C; T<sub>end</sub>: 300. C
Reference
Chang, L.P.Sheng, L.S.Yang, M.Z.An, D.K.Retention index of essential oil in temperature-programmed capillary column gas chromatographyActa Pharm. Sin.1989, 24, 11, 847-852.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
1813.6
Temperature Control
Method
temperature ramp
Comments
2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T<sub>start</sub>: 50. C; T<sub>end</sub>: 300. C
Reference
Chang, L.P.Sheng, L.S.Yang, M.Z.An, D.K.Retention index of essential oil in temperature-programmed capillary column gas chromatographyActa Pharm. Sin.1989, 24, 11, 847-852.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
1811.0
Temperature Control
Method
temperature ramp
Comments
2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T<sub>start</sub>: 50. C; T<sub>end</sub>: 300. C
Reference
Chang, L.P.Sheng, L.S.Yang, M.Z.An, D.K.Retention index of essential oil in temperature-programmed capillary column gas chromatographyActa Pharm. Sin.1989, 24, 11, 847-852.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
1813.6
Temperature Control
Method
temperature ramp
Comments
2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T<sub>start</sub>: 50. C; T<sub>end</sub>: 300. C
Reference
Chang, L.P.Sheng, L.S.Yang, M.Z.An, D.K.Retention index of essential oil in temperature-programmed capillary column gas chromatographyActa Pharm. Sin.1989, 24, 11, 847-852.

Synthesis Route

Toxicity

SKIN/EYE IRRITATION DATA
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Type of Test
Standard Draize test
Exposure Route
Administration onto the skin
Species Observed
Human
Dose/Duration
5 mg/48H
Toxic Effects
--
Reference
Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 13,881,1975
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
>10 gm/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Bulletin of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1966- Volume(issue)/page/year: 26,656,1981
ACUTE TOXICITY DATA
expand collapse
Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - mouse
Dose/Duration
>4 gm/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 28,581,1990

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