3-Acetylmercaptohexyl acetate

Name: 3-Acetylmercaptohexyl acetate
Brand: Jinan Shenghe Chemical Co., Ltd.
SKU: 160613
Availability: InStock

CAS 136954-25-1C10H18O3SMW 218.10 g/mol

3-Acetylmercaptohexyl acetate (CAS 136954-25-1) — formula C10H18O3S, molecular weight 218.10 g/mol.

Specifications

CAS Number136954-25-1

Molecular FormulaC10H18O3S

Molecular Weight218.10 g/mol

Boiling Point212.00 °C. @ 760.00 mm Hg

LogP2.2

Purchase Profile

What this product is

3-Acetylmercaptohexyl acetate is a chemical compound with CAS registry number 136954-25-1 and molecular formula C10H18O3S (molecular weight 218.10 g/mol).

Identification

CAS number: 136954-25-1

Its molecular formula C10H18O3S comprises 10 C, 18 H, 3 O, 1 S atoms.

Also known as: 3-Acetylmercaptohexyl acetate · 3-(ACETYLTHIO)HEXYL ACETATE

Frequently Asked Questions

What is the CAS number of 3-Acetylmercaptohexyl acetate?

The CAS registry number of 3-Acetylmercaptohexyl acetate is 136954-25-1.

What is the molecular formula and molecular weight of 3-Acetylmercaptohexyl acetate?

Molecular formula C10H18O3S, molecular weight 218.10 g/mol.

What other names is 3-Acetylmercaptohexyl acetate known by?

It is also registered under: 3-Acetylmercaptohexyl acetate, 3-(ACETYLTHIO)HEXYL ACETATE.

PubChem Public Data

Public-database records for 3-Acetylmercaptohexyl acetate (CAS 136954-25-1), reproduced here for independent cross-checking.

Safety classification and hazard statements

GHS notification summary	13.3% (12 / 90)
Reported hazard statements	H302 (86.7%), H315 (86.7%), H319 (86.7%), H335 (86.7%)

This chemical does not meet GHS hazard criteria for 13.3% (12 of 90) of reports.

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

Regulatory listings

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	13.3% (12 / 90)

Physical description and handling notes

clear liquid
insoluble in water; soluble in ethanol and heptane
(in ethanol)

Reported physical properties

沸点	212.00 °C. @ 760.00 mm Hg
沸点	212 °C
密度	1.035-1.040
折射率	1.468-1.475

How this substance is indexed

CAS Registry Number	136954-25-1
PubChem CID	2733977
分子式	C10H18O3S
分子量	218.10 g/mol
IUPAC 名称	3-acetylsulfanylhexyl acetate
InChIKey	GSJSVAFGVJLTNQ-UHFFFAOYSA-N
UNII（FDA）	2951Y254J9
ChEBI 编号	CHEBI:168680
FEMA 编号	3816
JECFA 编号	494

Documented uses

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Ethanethioic acid, S-[1-[2-(acetyloxy)ethyl]butyl] ester: ACTIVE

Names this substance appears under

136954-25-1; 3-(Acetylmercapto)hexyl acetate; Passiflora acetate; FEMA No. 3816; 3-(ACETYLSULFANYL)HEXYL ACETATE; Ethanethioic acid, S-[1-[2-(acetyloxy)ethyl]butyl] ester; Ethanethioic acid, S-(1-(2-(acetyloxy)ethyl)butyl) ester; 2951Y254J9; DTXSID30869869; S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate; FEMA NO. 3851, ACETYLMERCAPTO-; S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate; RefChem:1098206; DTXCID20817773; 423-950-1; 3-(ACETYLTHIO)HEXYL ACETATE

Computed molecular descriptors

分子量	218.32
XLogP3	2.2
氢键供体数	0
氢键受体数	4
可旋转键数	8
精确质量	218.09766561
单同位素质量	218.09766561
拓扑极性表面积	68.7
重原子数	14
形式电荷	0

Database abstract

3-Acetylmercaptohexyl acetate is identified by CAS 136954-25-1, molecular formula C10H18O3S and molecular weight 218.10 g/mol. UNII 2951Y254J9; ChEBI 168680; InChIKey GSJSVAFGVJLTNQ-UHFFFAOYSA-N. 沸点: 212.00 °C. @ 760.00 mm Hg; 沸点: 212 °C; 密度: 1.035-1.040.

Source: PubChem / Wikidata; the batch COA governs where values differ.

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