Undecanenitrile

HCID 16722CAS 2244-07-7

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCCCCC#N
InChIKey: SZKKNEOUHLFYNA-UHFFFAOYSA-N
Molecular formula: C11H21N
Average molar mass: 167.29 g/mol
Monoisotopic mass: 167.16739967

Names & identifiers

Preferred name: Undecanenitrile
IUPAC: undecanenitrile
English name: UNDECANENITRILE
Molecular formula: C11H21N
Molecular weight: 167.29

Names & synonyms

UNDECANENITRILE1-CyanodecaneUndecanonitrileDecyl Cyaniden-Undecanonitrilen-Decyl cyanidehendecanenitrileBQC7C2WO2KUndecanoic acid nitrile1-DECYL CYANIDENSC-4026UNII-BQC7C2WO2K

Show more names

NISTC2244077n-HendecanonitrileN-UNDECANONITRILE 95+%UNDECANOIC ACID NITRILE 97%

DTXSID3062289NSC 4026EINECS 218-826-7AI3-28302nUndecanonitrile1CyanodecaneRefChem:193081DTXCID4036697

Database identifiers

CAS: 2244-07-7
PubChem CID: 16722
DTXSID: DTXSID3062289
UNII: BQC7C2WO2K
EC Number: 218-826-7
Nikkaji: J45.683G

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 120

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Undecanenitrile) -> IFRA transparency List

Physical DescriptionColorless liquid; [MSDSonline]

Physicochemical properties

Melting point: -5.8 °C · -5.8°C
Boiling point: 129 °C · 129 °C / 11mmHg
Density: 0 · 0,82 g/cm3
refractive index: 1.431 to · 1.4310 to 1.4350
Water Solubility: Insoluble in water
form: clear liquid
color: Colorless to Almost colorless
Henry's Law Constant: 6.1 · 6.1×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
Dielectric constant: 10.86 · 10.859999999999999
LogP: 4.252 · 4.252 (est)
CAS DataBase Reference: 2244 · 2244-07-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 C2WO2K · BQC7C2WO2K
EPA Substance Registry System: Undecanenitrile (2244-07-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H315-H332-H319-H302-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 23 · 23-36/37/39-27-26
RIDADR: 3276 · 3276
TSCA: TSCA listed
HS Code: 2926.9 · 2926.90.5050

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationUndecanenitrile: 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.

Hazards SummaryAn irritant; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

Adverse EffectsOther Poison - Chemical Asphyxiant

Safety data

tsca: TSCA listed
ridadr: 3276
hs_code: 2926.90.5050
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23-36/37/39-27-26
Hazard statements: H312-H315-H332-H319-H302-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P