顺-3-己烯基己酸酯合成

Description

cis-3-Hexenyl hexanoate (Leaf hexanoate) is identified by CAS 31501-11-8, molecular formula C12H22O2 and molecular weight 198.16 g/mol. UNII UYX8RFU917; ChEBI 171813; InChIKey RGACQXBDYBCJCY-ALCCZGGFSA-N. Boiling Point: 115.00 °C. @ 15.00 mm Hg; Boiling Point: 122 °C (12 mmHg); Density: 0.870-0.890.

Identification

CAS Registry Number	31501-11-8
PubChem CID	5352543
Molecular formula	C12H22O2
Molecular weight	198.16 g/mol
IUPAC name	[(Z)-hex-3-enyl] hexanoate
InChIKey	RGACQXBDYBCJCY-ALCCZGGFSA-N
UNII (FDA)	UYX8RFU917
ChEBI ID	CHEBI:171813
FEMA number	3403
JECFA number	165

Computed Descriptors

Molecular Weight	198.30
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	198.161979940
Monoisotopic Mass	198.161979940
Topological Polar Surface Area	26.3
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

Boiling Point	115.00 °C. @ 15.00 mm Hg
Boiling Point	122 °C (12 mmHg)
Density	0.870-0.890
Refractive Index	1.420-1.440

Physical description & handling notes

• colourless to pale yellow liquid with a fruity green odour
• slightly
• soluble in alcohol, propylene glycol, most fixed oils; insoluble in water
• (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 Fruit, Prune No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	80.1% (173 / 216)

GHS Hazard Classification

GHS notification summary	80.1% (173 / 216)
Reported hazard statements	H315 (19.4%), H319 (19.4%), H335 (19.4%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Information on 1 consumer products that contain (Z)-Hex-3-enyl hexanoate in the following categories is provided:
• Hexanoic acid, (3Z)-3-hexen-1-yl ester: ACTIVE

Synonyms

cis-3-Hexenyl hexanoate; 31501-11-8; (Z)-3-hexenyl hexanoate; cis-3-Hexenyl caproate; cis-3-Hexenyl hexoate; (3Z)-Hex-3-en-1-yl hexanoate; (Z)-Hex-3-enyl hexanoate; Hexanoic acid, (3Z)-3-hexenyl ester; 3-Hexenyl hexanoate, cis-; Hexanoic acid, 3-hexenyl ester, (Z)-; 3-Hexenyl hexanoate, (Z)-; cis-Hexanoic acid, 3-hexenyl ester; FEMA No. 3403; cis-3-Hexenyl caproate (hexanoate); Hexanoic acid, (3Z)-3-hexen-1-yl ester; 3-Hexenyl hexanoate, (3Z)-

Frequently Asked Questions

What are the CAS number and molecular formula of cis-3-Hexenyl hexanoate (Leaf hexanoate)?

CAS 31501-11-8; molecular formula C12H22O2; molecular weight 198.16 g/mol.

What other names is cis-3-Hexenyl hexanoate (Leaf hexanoate) known by?

cis-3-Hexenyl hexanoate, 31501-11-8, (Z)-3-hexenyl hexanoate, cis-3-Hexenyl caproate, cis-3-Hexenyl hexoate, (3Z)-Hex-3-en-1-yl hexanoate.

What is the regulatory status of cis-3-Hexenyl hexanoate (Leaf hexanoate)?

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

Is cis-3-Hexenyl hexanoate (Leaf hexanoate) classified as hazardous?

80.1% of GHS notifications report no hazard classification (173 of 216).

What are the key physical properties of cis-3-Hexenyl hexanoate (Leaf hexanoate)?

Boiling Point: 115.00 °C. @ 15.00 mm Hg; Boiling Point: 122 °C (12 mmHg); Density: 0.870-0.890; Refractive Index: 1.420-1.440.

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.