Hexanenitrile
Basic information
- CAS
628-73-9- Standard SMILES
CCCCCC#N- InChIKey
AILKHAQXUAOOFU-UHFFFAOYSA-N- Molecular formula
- C6H11N
- Average molar mass
- 97.16 g/mol
- Monoisotopic mass
- 97.08914936
Overview
Hexanenitrile is a nitrile.
Names & identifiers
- Preferred name
- Hexanenitrile
- IUPAC
- hexanenitrile
- English name
- Hexanenitrile
- Molecular formula
- C6H11N
- Molecular weight
- 97.16
Names & synonyms
HEXANENITRILECapronitrile628-73-9Hexanonitrilen-CapronitrilePentyl cyanide1-CyanopentaneTricapronileS1XKP5498PNSC-1076DTXSID0060858RefChem:1086592
Show more names
HasnitrileCapronitrilAmyl cyanidePENTYLCYANIDE
DTXCID0043551211-052-0n-Amyl cyaniden-hexanenitrileHexane nitrilen-Pentyl cyanideNSC 1076MFCD00001979
Database identifiers
- CAS
628-73-9、68002-67-5- PubChem CID
- 12352
- DTXSID
DTXSID0060858- ChEBI
CHEBI:229321- UNII
- S1XKP5498P
- EC Number
- 211-052-0
- Nikkaji
- J6.881K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 67.5
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Hexanenitrile) -> IFRA transparency List
LogP1.66
Boiling Point163.6 °C @760 [mm Hg]
Vapor Pressure2.85 [mmHg]
Physical Description
Partially miscible with water (2.48 g/L at 25 deg C); [ChemIDplus] Liquid; [MSDSonline]
Liquid
Physicochemical properties
- Melting point
- 80 °C · −80 °C (lit.)
- Boiling point
- 160 °C · 160 °C
- Density
- 0.81 · 0.81
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety & protection
Protective Action Criteria (PAC)
0.76 [mg/m3]
8.4 [mg/m3]
50 [mg/m3]
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MO3900000
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationHexanenitrile: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
11 records
Compound notes
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