3-巯基-3-甲基-1-丁基 乙酸酯

Description

3-Mercapto-3-methyl-1-butyl acetate is identified by CAS 50746-09-3, molecular formula C7H14O2S and molecular weight 162.07 g/mol. UNII 8A69461ME8; ChEBI 182977; InChIKey HEZWKNVLHZGPOE-UHFFFAOYSA-N. Boiling Point: 69.00 °C. @ 6.00 mm Hg; Boiling Point: 69 °C (6 mm Hg); Density: 1.003-1.007.

Identification

CAS Registry Number	50746-09-3
PubChem CID	6420388
Molecular formula	C7H14O2S
Molecular weight	162.07 g/mol
IUPAC name	(3-methyl-3-sulfanylbutyl) acetate
InChIKey	HEZWKNVLHZGPOE-UHFFFAOYSA-N
UNII (FDA)	8A69461ME8
ChEBI ID	CHEBI:182977
FEMA number	4324
JECFA number	1706

Computed Descriptors

Molecular Weight	162.25
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	162.07145086
Monoisotopic Mass	162.07145086
Topological Polar Surface Area	27.3
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Boiling Point	69.00 °C. @ 6.00 mm Hg
Boiling Point	69 °C (6 mm Hg)
Density	1.003-1.007
Refractive Index	1.455-1.456

Physical description & handling notes

• Clear, colourless liquid; Fruit aroma
• slightly
• Slightly soluble in water; Soluble in many non-polar solvents
• Soluble (in ethanol)

Regulatory Status

Regulatory & Food Contact	FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Pepper, Vinegar No safety concern at current levels of intake when used as a flavouring agent TRS 947-JECFA68/
GHS notification summary	1.1% (1 / 91)

GHS Hazard Classification

GHS notification summary	1.1% (1 / 91)
Reported hazard statements	H301 (13.2%), H315 (86.8%), H317 (13.2%), H319 (86.8%), H335 (86.8%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

3-Mercapto-3-methyl-1-butyl acetate; 3-Methyl-3-sulfanylbutyl acetate; 50746-09-3; 3-MERCAPTO-3-METHYLBUTYL ACETATE; FEMA no. 4324; 1-Butanol, 3-mercapto-3-methyl-, 1-acetate; 8A69461ME8; DTXSID50198789; RefChem:94539; 3-M-3MBA; DTXCID60121280; 639-610-2; (3-methyl-3-sulfanylbutyl) acetate; UNII-8A69461ME8; 3-Mercapto-3-methyl-1-butyl acetate [FHFI]; Acetic acid, 3-mercapto-3-methylbutyl ester

Frequently Asked Questions

What are the CAS number and molecular formula of 3-Mercapto-3-methyl-1-butyl acetate?

CAS 50746-09-3; molecular formula C7H14O2S; molecular weight 162.07 g/mol.

What other names is 3-Mercapto-3-methyl-1-butyl acetate known by?

3-Mercapto-3-methyl-1-butyl acetate, 3-Methyl-3-sulfanylbutyl acetate, 50746-09-3, 3-MERCAPTO-3-METHYLBUTYL ACETATE, FEMA no. 4324, 1-Butanol, 3-mercapto-3-methyl-, 1-acetate.

What is the regulatory status of 3-Mercapto-3-methyl-1-butyl acetate?

Documented regulatory listings: FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; FLAVOURING_AGENT: Flavouring Agent; Flavoring Agents.

Is 3-Mercapto-3-methyl-1-butyl acetate classified as hazardous?

1.1% of GHS notifications report no hazard classification (1 of 91).

What are the key physical properties of 3-Mercapto-3-methyl-1-butyl acetate?

Boiling Point: 69.00 °C. @ 6.00 mm Hg; Boiling Point: 69 °C (6 mm Hg); Density: 1.003-1.007; Refractive Index: 1.455-1.456.

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.