Basic information
- CAS
1669-44-9- Standard SMILES
CCCCC=CC(C)=O- InChIKey
ZCFOBLITZWHNNC-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Overview
3-octen-2-one has been reported in Trigonella foenum-graecum, Panax notoginseng, and other organisms with data available.
Names & identifiers
- Preferred name
- Octenone
- IUPAC
- oct-3-en-2-one
- English name
- 3-OCTEN-2-ONE
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
OctenoneSCHEMBL230668orb3023722SCHEMBL27682007DB-043671NS00021738F870458FEMA 34163-OCTEN-2-ONEoct-3-en-2-one3-Octen-2-one>3-Octen-2-one,98%3-OCTEN-2-ONE 98%
Show more names
(3E)-3-Octen-2-oneTRANS-3-OCTEN-2-ONE3-OCTEN-2-ONE USP/EP/BP1-Hexenyl methyl ketone
Database identifiers
- CAS
1669-44-9- PubChem CID
- 15475
- DTXSID
DTXSID1061867
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- -66.9 °C · -66.9°C (estimate)
- Boiling point
- 78 °C/12 · 78 °C/12 mmHg
- Density
- 0.85 · 0.85
- refractive index
- 1.45 · 1.45
- FLAVIS Number
- 7.107 · 07.107 | Oct-3-en-2-one
- FEMA
- 3416 · 3416 | 3-OCTEN-2-ONE
- Flash point
- 54 °C · 54 °C
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- clear liquid
- color
- Colorless to Yellow to Green
- Odor
- 1 % · at 1.00 % in dipropylene glycol. earthy spicy herbal sweet mushroom hay blueberry
- Odor Type
- earthy
- JECFA Number
- 1128 · 1128
- BRN
- 1742230 · 1742230
- LogP
- 2.16 · 2.16
- CAS DataBase Reference
- 1669 · 1669-44-9(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29337900
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16-37-26
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Octen-2-one is a straight-chain α,β-unsaturated methyl ketone that is widely found in nature. It is a natural flavoring that is widely used in berry and fruit flavorings.
DescriptionMay be synthesized by bubbling air in a solution of an organoborane derivative of 1-butene and l-butyn-2-one in tetrahydrofuran.
OccurrenceReported found in roasted filberts, asparagus, baked potato, fish, cooked chicken and beef, white wine, peanuts, pecan, oats, soybean, mushroom, trassi, fenugreek, coriander seed, rice bran, cooked scented rice and corn tortillas.
Preparation methods
PreparationBy bubbling air in a solution of an organoborane derivative of 1-butene and 1-butyn-2-one in tetrahydrofuran.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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