Octanenitrile
Basic information
- CAS
124-12-9- Standard SMILES
CCCCCCCC#N- InChIKey
YSIMAPNUZAVQER-UHFFFAOYSA-N- Molecular formula
- C8H15N
- Average molar mass
- 125.21 g/mol
- Monoisotopic mass
- 125.12044948
Names & identifiers
- Preferred name
- Octanenitrile
- IUPAC
- octanenitrile
- English name
- Octanenitrile
- Molecular formula
- C8H15N
- Molecular weight
- 125.21
Names & synonyms
Octanenitrile124-12-9CaprylonitrileHeptyl cyanideOCTANONITRILECaprylnitrile1-CyanoheptaneArneel 8n-Heptyl cyanideNormal-heptyl cyanideDTXSID1047655NSC 5513
Show more names
arneel8Octannitril1-CyanheptanHeptylcyanidOCTYL NITRILECaprylonitril
EINECS 204-682-2UNII-D6646V87PYBRN 1744063AI3-33240D6646V87PYNSC-55134-02-00-00993 (Beilstein Handbook Reference)DTXCID9027655
Database identifiers
- CAS
124-12-9- PubChem CID
- 31286
- DTXSID
DTXSID1047655- ChEMBL
CHEMBL3183772- UNII
- D6646V87PY
- EC Number
- 204-682-2
- Nikkaji
- J43.449C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 88
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Octanenitrile) -> IFRA transparency List
LogP2.75
Density0.8136 @ 20°C
Boiling Point205.2 °C @760 [mm Hg]
Melting Point-45.6 °C
Vapor Pressure0.39 [mmHg]
Physical DescriptionNot miscible with water (234 mg/L at 25 deg C); [ChemIDplus] Liquid; [MSDSonline]
Physicochemical properties
- Melting point
- 45 °C · −45 °C(lit.)
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
This chemical does not meet GHS hazard criteria for 43% (61 of 142) of reports.
Warning
H302 (31.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 142 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Octanenitrile
REACH registered substance: Octanenitrile (EC: 204-682-2)
Octanenitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (31.7%)
Safety & protection
Protective Action Criteria (PAC)
2.9 [mg/m3]
32 [mg/m3]
190 [mg/m3]
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 2 consumer products that contain Octanenitrile in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationOctanenitrile: ACTIVE
Applications
UsesHeptyl cyanide (Caprylonitrile) was used as a solvent to study the intermediates in the decomposition of aliphatic diazo-compounds.
UsesOctanenitrile is a reagent often used in the preparation of amides by hydration using amorphous manganese oxide catalyst in the presence of reduced amounts of water.
Upstream & downstream products
Upstream raw materials
Related reactions
12 records
Compound notes
Loading…