3-辛烯-2-酮

Description

3-OCTEN-2-ONE is identified by CAS 1669-44-9, molecular formula C8H14O and molecular weight 126.10 g/mol. UNII M26AH283XV; ChEBI 89712; InChIKey ZCFOBLITZWHNNC-VOTSOKGWSA-N. Boiling Point: 100.00 °C. @ 18.00 mm Hg; Boiling Point: 75-79 °C (20 mm Hg); Density: 0.834-0.839.

Identification

CAS Registry Number	1669-44-9
PubChem CID	5363229
Molecular formula	C8H14O
Molecular weight	126.10 g/mol
IUPAC name	(E)-oct-3-en-2-one
InChIKey	ZCFOBLITZWHNNC-VOTSOKGWSA-N
UNII (FDA)	M26AH283XV
ChEBI ID	CHEBI:89712
FEMA number	3416
JECFA number	1128

Computed Descriptors

Molecular Weight	126.20
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	126.104465066
Monoisotopic Mass	126.104465066
Topological Polar Surface Area	17.1
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	100.00 °C. @ 18.00 mm Hg
Boiling Point	75-79 °C (20 mm Hg)
Density	0.834-0.839
Refractive Index	1.445-1.449

Physical description & handling notes

• Colorless liquid with a pleasant odor; [Alfa Aesar MSDS]
• Colourless liquid; earthy, fruity blueberry note
• insoluble in water ; soluble in oil
• Miscible at room temperature (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Dull, Green, Nut, Rose No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	6.8% (11 / 161)

GHS Hazard Classification

GHS notification summary	6.8% (11 / 161)
Reported hazard statements	H226 (93.2%)

Documented Uses

• Used as flavoring agent or adjuvant; [FDA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 3-Octen-2-one; Oct-3-en-2-one; Methyl hexenyl ketone; 1-Hexenyl methyl ketone
• IFRA 51st Amendment - Guidance for the use of IFRA Standards
• Restriction: This material should be used only in the limited quantity as stated in the Standard

Synonyms

3-OCTEN-2-ONE; (E)-Oct-3-en-2-one; 1669-44-9; FEMA No. 3416; oct-3-en-2-one; M26AH283XV; DTXSID1061867; Methyl hexenyl ketone; RefChem:504565; DTXCID2035356; 216-793-3; 18402-82-9; trans-3-Octen-2-one; (3E)-3-Octen-2-one; (E)-3-Octen-2-one; (3E)-oct-3-en-2-one

Frequently Asked Questions

What are the CAS number and molecular formula of 3-OCTEN-2-ONE?

CAS 1669-44-9; molecular formula C8H14O; molecular weight 126.10 g/mol.

What other names is 3-OCTEN-2-ONE known by?

3-OCTEN-2-ONE, (E)-Oct-3-en-2-one, 1669-44-9, FEMA No. 3416, oct-3-en-2-one, M26AH283XV.

What is the regulatory status of 3-OCTEN-2-ONE?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 3-OCTEN-2-ONE classified as hazardous?

6.8% of GHS notifications report no hazard classification (11 of 161).

What are the key physical properties of 3-OCTEN-2-ONE?

Boiling Point: 100.00 °C. @ 18.00 mm Hg; Boiling Point: 75-79 °C (20 mm Hg); Density: 0.834-0.839; Refractive Index: 1.445-1.449.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.