乙酸顺式3-己烯酯合成

Description

cis-3-Hexen-1-yl acetate (Leaf acetate) is identified by CAS 3681-71-8, molecular formula C8H14O2 and molecular weight 142.10 g/mol. UNII 6INA6GC5I6; ChEBI 61316; InChIKey NPFVOOAXDOBMCE-PLNGDYQASA-N. Boiling Point: 75.00 to 76.00 °C. @ 23.00 mm Hg; Boiling Point: 198 °C; Solubility: 0.9 g/L @ 20 °C (exp).

Identification

CAS Registry Number	3681-71-8
PubChem CID	5363388
Molecular formula	C8H14O2
Molecular weight	142.10 g/mol
IUPAC name	[(Z)-hex-3-enyl] acetate
InChIKey	NPFVOOAXDOBMCE-PLNGDYQASA-N
UNII (FDA)	6INA6GC5I6
ChEBI ID	CHEBI:61316
FEMA number	3171
JECFA number	134

Computed Descriptors

Molecular Weight	142.20
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	142.099379685
Monoisotopic Mass	142.099379685
Topological Polar Surface Area	26.3
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Boiling Point	75.00 to 76.00 °C. @ 23.00 mm Hg
Boiling Point	198 °C
Solubility	0.9 g/L @ 20 °C (exp)
Density	0.896-0.901
Refractive Index	1.425-1.429

Physical description & handling notes

• Liquid; CBI
• colourless to pale yellow liquid with a powerful green note
• 1 ml in 1 ml 95% alcohol (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 Banana, Candy, Floral, Green No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	0.6% (11 / 1882)

GHS Hazard Classification

GHS notification summary	0.6% (11 / 1882)
Reported hazard statements	H226 (99.4%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Information on 58 consumer products that contain Hexenyl acetate
 in the following categories is provided:
• 2023: 8,500,000 - <10,000,000 lb
• 2022: 8,500,000 - <10,000,000 lb
• 2021: 8,500,000 - <10,000,000 lb

Synonyms

cis-3-Hexenyl acetate; 3681-71-8; [(Z)-hex-3-enyl] acetate; 3-Hexenylacetate; cis-3-Hexenyl ethanoate; FEMA No. 3171; 6INA6GC5I6; ((Z)-hex-3-enyl) acetate; RefChem:502210; (Z)-3-HEXENYL ACETATE; (3Z)-3-Hexenyl acetate; (Z)-Hex-3-enyl acetate; cis-3-Hexen-1-yl acetate; (3Z)-hex-3-en-1-yl acetate; 3-Hexen-1-ol, acetate, (Z)-; cis-3-Hexenol acetate

Frequently Asked Questions

What are the CAS number and molecular formula of cis-3-Hexen-1-yl acetate (Leaf acetate)?

CAS 3681-71-8; molecular formula C8H14O2; molecular weight 142.10 g/mol.

What other names is cis-3-Hexen-1-yl acetate (Leaf acetate) known by?

cis-3-Hexenyl acetate, 3681-71-8, [(Z)-hex-3-enyl] acetate, 3-Hexenylacetate, cis-3-Hexenyl ethanoate, FEMA No. 3171.

What is the regulatory status of cis-3-Hexen-1-yl acetate (Leaf acetate)?

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

Is cis-3-Hexen-1-yl acetate (Leaf acetate) classified as hazardous?

0.6% of GHS notifications report no hazard classification (11 of 1882).

What are the key physical properties of cis-3-Hexen-1-yl acetate (Leaf acetate)?

Boiling Point: 75.00 to 76.00 °C. @ 23.00 mm Hg; Boiling Point: 198 °C; Solubility: 0.9 g/L @ 20 °C (exp); Density: 0.896-0.901.

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.