Dodecanenitrile
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Basic information
- CAS
2437-25-4- Standard SMILES
CCCCCCCCCCCC#N- InChIKey
VXCUURYYWGCLIH-UHFFFAOYSA-N- Molecular formula
- C12H23N
- Average molar mass
- 181.32 g/mol
- Monoisotopic mass
- 181.18304974
Overview
Dodecanenitrile is a nitrile.
Names & identifiers
- Preferred name
- Dodecanenitrile
- IUPAC
- dodecanenitrile
- English name
- Dodecanenitrile
- Molecular formula
- C12H23N
- Molecular weight
- 181.32
Names & synonyms
Dodecanenitrile2437-25-4TL45I6761PNSC-1804RefChem:135430219-440-1LAURONITRILEUndecyl cyanideDodecanonitrilen-Undecyl cyanideLauric nitrile1-Cyanoundecane
Show more names
CLONALDODECYLNITRILELauronitrilUndecylcyanidLaurylnitrileDodecannitrilNitrilododecan
DecylacetonitrileLauric acid nitrileDodecane nitrileNSC 1804EINECS 219-440-1Nitrile 12UNII-TL45I6761PBRN 0970348
Database identifiers
- CAS
2437-25-4- PubChem CID
- 17092
- DTXSID
DTXSID1022188- ChEMBL
CHEMBL1879602- ChEBI
CHEBI:189391- UNII
- TL45I6761P
- EC Number
- 219-440-1
- Nikkaji
- J42.966J
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 9
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty nitriles [FA09]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Dodecanenitrile) -> IFRA transparency List
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- 4 °C · 4°C
- Boiling point
- 276 °C · 276 °C
- Density
- 0.83 · 0.83
- vapor pressure
- 13.332 hPa · 13.332hPa at 140.47℃
- refractive index
- 20 · n 20/D 1.436 (lit.)
- Flash point
- 114 °C · 114 °C
- storage temp.
- 30 °C · Store below +30°C.
- form
- clear liquid
- color
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
H315 (86.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1736 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Dodecanenitrile
Dodecanenitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Dodecanenitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 30-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20698
Dodecanenitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (86.3%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- JR2600000
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269095
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 150,256 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 38 consumer products that contain Dodecanenitrile in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Dodecanenitrile: ACTIVE
Applications
UsesDodecanenitrile possesses citrus, grape, and grapefruit fruity aromas and is used as a raw material for soaps, lotions, and cosmetic fragrances. It can act as a powerful aroma diffuser in soap fragrances and as a top note modifier in fragrances primarily composed of aldehydes, woody notes, citrus, or fresh scents. In colognes, it retains citrus and bergamot aromas, and works particularly well in men's tobacco, leather, and cologne formulas, with usage up to 5%.
General DescriptionIt is common practise to name the Nitrile by the name of the acid which can be formed by acid hydrolysis of the Nitrile. The Nitriie with 12 Carbon atoms (total) will, therefore, be a DODECANOIC NITRILE or LAURIC NITRILE. It has ken suggested for use in perfume compositions as a powerful fragrance-diffusing agent in soap perfumes, and as a modifier in topnotc compositions where aldchydes, woodnotes or green notes are predominant. However, it does not perform like Dodecanal (Aldehyde C-12) and should not be considered as a replacement for that aldehyde. Dodecanenitrile is produced (many methods) e. g.: from Undecyl bromide and Potassium cyanide.
Upstream & downstream products
Related reactions
29 records
Compound notes
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