3-(Hydroxymethyl)-2-octanone
Basic information
- CAS
59191-78-5- Standard SMILES
CCCCCC(CO)C(C)=O- InChIKey
XLFYWCDNLLZTIW-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
3-(Hydroxymethyl)-2-octanone is an aliphatic alcohol.
Names & identifiers
- Preferred name
- 3-(Hydroxymethyl)-2-octanone
- IUPAC
- 3-(hydroxymethyl)octan-2-one
- English name
- 3-(hydroxymethyl)octan-2-one
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
3-(Hydroxymethyl)octan-2-one3-(Hydroxymethyl)-2-octanone3-Hydroxymethyl-2-octanone2-Octanone, 3-(hydroxymethyl)-FEMA No. 3292EINECS 261-652-1UNII-9O1364HRDW9O1364HRDWDTXSID008667443-(HYDROXYMETHYL)-2-OCTANONE [FHFI]RefChem:92656DTXCID50815000
Show more names
(+-)-3-HYDROXYMETHYL-2-OCTANONE59191-78-5hydroxymethyl hexyl ethyl ketoneSCHEMBL3506400FEMA 3292CHEBI:179882XLFYWCDNLLZTIW-UHFFFAOYSA-NLMFA05000624
Database identifiers
- CAS
59191-78-5- PubChem CID
- 62148
- DTXSID
DTXSID00866744- ChEBI
CHEBI:179882- UNII
- 9O1364HRDW
- EC Number
- 261-652-1
- Nikkaji
- J308.643G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.874-0.878
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in water; soluble in oils
Soluble (in ethanol)
Boiling Point78-84 °C (2 mm Hg)
Refractive Index1.416-1.422
Physical DescriptionColourless oily liquid; Musty, herbaceous, earthy aroma
Physicochemical properties
- Boiling point
- 245 ℃ · 245℃
- Density
- 0.919 · 0.919
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 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Octanone, 3-(hydroxymethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Octanone, 3-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Octanone, 3-(hydroxymethyl)-: ACTIVE
Applications
Description3-(Hydroxymethyl)-2-octanone has a musty-herbaceous, sweet, slightly earthy odor. May be prepared synthetically by condensation of methyl hexyl ketone with formaldehyde, followed by hydrogenation.
Preparation methods
PreparationBy condensation of methyl hexyl ketone with formaldehyde, followed by hydrogenation.
Additional notes
DefinitionChEBI: 3-(Hydroxymethyl)-2-octanone is an aliphatic alcohol.
Suppliers
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Related reactions
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Compound notes
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