3-Octanol
Basic information
- CAS
20296-29-1- Standard SMILES
CCCCCC(O)CC- InChIKey
NMRPBPVERJPACX-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.1357652
Overview
Octan-3-ol is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a pheromone, a flavouring agent, a plant metabolite and a human metabolite. It is a secondary alcohol and an octanol.
Names & identifiers
- Preferred name
- 3-Octanol
- IUPAC
- octan-3-ol
- English name
- 3-Octanol
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
3-OCTANOLOctan-3-ol589-98-01-EthylhexanolEthylamylcarbinolAmyl ethyl carbinolAmylethylcarbinolEthyl-n-amylcarbinolOctanol-3Ethyl amyl carbinolD-n-Octanol20296-29-1
Show more names
FEMA 3581OCTANOL,3-3-OCTANOL 99%3-HYDROXYOCTANE3-OCTYL ALCOHOL(+/-)-3-OCTANOLN-AMYLETHYLCARBINOL
dl-3-Octanoln-Octan-3-ol3-Octanol (natural)Ethylhexyl alcoholFEMA No. 3581(1)-Octan-3-olEINECS 209-667-4EINECS 243-713-4
Database identifiers
- CAS
20296-29-1、22658-92-0、29063-28-3、589-98-0- PubChem CID
- 11527
- DTXSID
DTXSID10862252- ChEMBL
CHEMBL487998- ChEBI
CHEBI:80945- UNII
- 73DZ0U3U1E
- EC Number
- 209-667-4、243-713-4
- Nikkaji
- J43.433G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 52.5
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
FragrancesFragrance Ingredient (3-Octanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.817-0.824
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, ether; insoluble in water
(in ethanol)
Boiling Point
173.00 to 175.00 °C. @ 760.00 mm Hg
174 °C
Melting Point-45.00 °C. @ 760.00 mm Hg
Refractive Index1.425-1.429
Physical Descriptioncolourless liquid with a strong, oily-nutty, herbaceous odour
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 5.9% (98 of 1653) of reports.
Warning
H315 (93.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1653 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 96.6% (28 of 29) of all reports.
Hazard information
Regulatory Information
Chemical: 3-Octanol
Regulation (EC) No 1831/2003 (amended)
Status: Cease Manufacture Update: 13-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22691
3-Octanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories
Not Classified
Skin Irrit. 2 (93.7%)
Safety data
- wgk
- 2
- rtecs
- RH0855000
- Toxicity
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
- risk_code
- 36/37/38
- Signal word
- Warning
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Octanol: ACTIVE
Applications
UsesGB 2760-96 specifies 3-OCTANOL as a permitted edible flavoring. It is mainly used in the formulation of flavorings for cheese, mushrooms, and other similar products.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Octan-3-ol is an aliphatic alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a metabolite. It is an aliphatic alcohol and an octanol.
Related reactions
13 records
Compound notes
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