甲基庚烯酮

Description

6-Methyl-5-hepten-2-one is identified by CAS 110-93-0, molecular formula C8H14O and molecular weight 126.10 g/mol. UNII 448353S93V; ChEBI 16310; InChIKey UHEPJGULSIKKTP-UHFFFAOYSA-N. Boiling Point: 173 °C @ 760 MM HG; Boiling Point: 72.00 to 73.00 °C. @ 18.00 mm Hg; Boiling Point: 173.1 °C.

Identification

CAS Registry Number	110-93-0
PubChem CID	9862
Molecular formula	C8H14O
Molecular weight	126.10 g/mol
IUPAC name	6-methylhept-5-en-2-one
InChIKey	UHEPJGULSIKKTP-UHFFFAOYSA-N
UNII (FDA)	448353S93V
ChEBI ID	CHEBI:16310
FEMA number	2707
JECFA number	1120

Computed Descriptors

Molecular Weight	126.20
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
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	173 °C @ 760 MM HG
Boiling Point	72.00 to 73.00 °C. @ 18.00 mm Hg
Boiling Point	173.1 °C
Melting Point	FP: -67.1 °C
Melting Point	-67 °C
Flash Point	135 °F (57 °C)
Solubility	3351 /mg/L @ 20 °C (exp)
Density	0.8546 @ 16 °C/4 °C
Density	0.846-0.854
Vapor Density	4.35 (AIR= 1)

Physical description & handling notes

• Colorless liquid; [Hawley]
• Colorless to yellowish liquid with a strong odor; [OECD SIDS]
• Liquid
• Colourless slightly yellow liquid; strong fatty, green citrus-like odour
• COLORLESS LIQUID
• POWERFUL, FATTY, GREEN, CITRUS ODOR

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVOR ENHANCER Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Citrus, Mushroom, Pepper, Rubber, Strawberry No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	0.1% (1 / 1601)

GHS Hazard Classification

GHS notification summary	0.1% (1 / 1601)
Reported hazard statements	H226 (100%), H319 (74.4%), H302 (83.5%), H315 (83.8%), H317 (85.3%), H320, H336

Documented Uses

• Found in oil of lemon grass; Used in organic synthesis and in perfumes and flavoring; [Hawley]
• Used as flavor enhancer; [FDA] Used mainly for chemical synthesis (closed systems); Also used in cleaning agents and as a flavor or aroma additive in cosmetics and food; [OECD SIDS]
• ORGANIC SYNTHESIS; INEXPENSIVE PERFUMES; SYNTHETIC FLAVORING AGENT
• FLAVORING AGENT IN NON-ALCOHOLIC BEVERAGES, IN ICE CREAM, ICES & CANDY, IN BAKED GOODS, IN GELATINS & PUDDINGS (ISOMERIC MIXT); CHEM INT FOR ISOMETHEPTENE (6-METHYL-5-HEPTEN-2-ONE) & VITAMIN A (6-METHYL-5-HEPTEN-2-ONE); FRAGRANCE (METHYLHEPTENONE & DERIVATIVES)
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

6-METHYL-5-HEPTEN-2-ONE; 6-Methylhept-5-en-2-one; 110-93-0; Sulcatone; METHYL HEPTENONE; 5-HEPTEN-2-ONE, 6-METHYL-; 2-Oxo-6-methylhept-5-ene; FEMA No. 2707; DTXSID5021629; NSC-15294; DTXCID501629; CHEBI:16310; RefChem:818618; DTXSID9027152; 203-816-7; Methylheptenone

Frequently Asked Questions

What are the CAS number and molecular formula of 6-Methyl-5-hepten-2-one?

CAS 110-93-0; molecular formula C8H14O; molecular weight 126.10 g/mol.

What other names is 6-Methyl-5-hepten-2-one known by?

6-METHYL-5-HEPTEN-2-ONE, 6-Methylhept-5-en-2-one, 110-93-0, Sulcatone, METHYL HEPTENONE, 5-HEPTEN-2-ONE, 6-METHYL-.

What is the regulatory status of 6-Methyl-5-hepten-2-one?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVOR ENHANCER; Flavoring Agents.

Is 6-Methyl-5-hepten-2-one classified as hazardous?

0.1% of GHS notifications report no hazard classification (1 of 1601).

What are the key physical properties of 6-Methyl-5-hepten-2-one?

Boiling Point: 173 °C @ 760 MM HG; Boiling Point: 72.00 to 73.00 °C. @ 18.00 mm Hg; Boiling Point: 173.1 °C; Melting Point: FP: -67.1 °C.

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.