CAS 31807-55-3 2-Methylundecane (HCID 23459)

Names & identifiers

Preferred name: 2-Methylundecane
IUPAC: 2-methylundecane
English name: Isododecane
Molecular formula: C12H26
Molecular weight: 170.33

Names & synonyms

2-Methylundecane7045-71-8Undecane, 2-methyl-H40FL8477BEINECS 230-323-4DTXSID50873241Undecane, 2methylRefChem:476305DTXCID5021590230-323-4ISODODECANE31807-55-3

Show more names

Isodoecaneisododecane, mixture of isomersIsododecane ISO 9001：2015 REACHIsododecane, mixture of isomers, tech. 80%Isododecane mixture of isomers, technical, >=80% (GC)

MFCD000361062-Methylhendecaneisodo-decaneUNII-H40FL8477BEINECS 250-816-82-METHYL UNDECANESCHEMBL36787SCHEMBL56464

Database identifiers

CAS: 31807-55-3、7045-71-8
PubChem CID: 23459
DTXSID: DTXSID50873241
ChEBI: CHEBI:229354
UNII: H40FL8477B
EC Number: 230-323-4、250-816-8
Nikkaji: J125.243G

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 74

Experimental & physicochemical properties

Kovats Retention Index · 3 items

1170；1164；1165.25；1165.39；1165.41；1165；1165；1167；1163；1164；1166；1166；1167；1164；1162；1166；1165.5；1166；1149.4；1166

1163；1164；1165.1；1163；1164.4；1164.52；1164.69；1164；1213；1164；1162；1168；1164；1166；1164；1167；1165；1162

1155

Physicochemical properties

Boiling point: 170 · 170-195°C
Density: 0.74 · 0.74
refractive index: 1.421 · 1.4210
Flash point: 170 · 170-195°C
form: Liquid
Water Solubility: Immiscible with water.
Henry's Law Constant: 1.1 · 1.1×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
Cosmetics Ingredients Functions: SOLVENTPERFUMINGSKIN CONDITIONING - EMOLLIENT
Cosmetic Ingredient Review (CIR): Isododecane (31807-55-3)
InChI: InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
InChIKey: GTJOHISYCKPIMT-UHFFFAOYSA-N
SMILES: C(CCC(C)C)CCCCCC
LogP: 6.665 · 6.665 (est)
CAS DataBase Reference: 31807 · 31807-55-3
EPA Substance Registry System: Isododecane (31807-55-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H304
Precautionary statements: 210 · P210-P301+P310+P331
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-65
Safety Statements: 62 · 62
RIDADR: 2286 · UN 2286 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 Flam · Asp. Tox. 1Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 0.1% (2 of 1796) of reports.

Danger

H226 (22.9%): Flammable liquid and vapor [Warning Flammable liquids]；H304 (99.3%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1796 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 1796 reports by companies.；There are 12 notifications provided by 1794 of 1796 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Chemical: Isododecane

Isododecane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Undecane, 2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 2 items

Asp. Tox. 1 (100%)

Flam. Liq. 3 (22.9%)；Asp. Tox. 1 (99.3%)

Toxicology

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

Regulatory information

Regulatory Information · 3 items

Chemical: Isododecane

Isododecane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Undecane, 2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2286 3/PG 3
risk_code: 10-65
Signal word: Danger
Symbol(GHS): GHS02,GHS08
hazard_code: Xn
safety_code: 62
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H304
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Asp. Tox. 1Flam. Liq. 3
Precautionary statements: P210-P301+P310+P331

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

UsesCIR ingredient: Isododecane

Household ProductsInformation on 36 consumer products that contain Isododecane in the following categories is provided:；• Personal Care

Use Classification · 2 items

Fragrance Ingredients

Cosmetics -> Solvent; Emollient

General Manufacturing InformationIsododecane: ACTIVE

Applications · 1 item

UsesIsododecane is an excellent solvent and can be used in a variety of cosmetic and personal care ingredients. It has a weightless feel and enhance spreadability of products. It is use as an ingredient in the manufacture of personal care products, including cosmetics (mascara, eyeliner and lip products), make-up removers, face creams, pre- and aftershaves, sun care products, deodorant sprays and hair care products.