Allyl thiohexanoate

Description

Allyl thiohexanoate is identified by CAS 156420-69-8, molecular formula C9H16OS and molecular weight 172.09 g/mol. UNII 8KK7J07P1Z; ChEBI 173793; InChIKey TVKQYQGVHJUGJH-UHFFFAOYSA-N. Boiling Point: 195.00 to 196.00 °C. @ 760.00 mm Hg; Boiling Point: 195-196 °C; Density: 0.930-0.934.

Identification

CAS Registry Number	156420-69-8
PubChem CID	71587538
Molecular formula	C9H16OS
Molecular weight	172.09 g/mol
IUPAC name	S-prop-2-enyl hexanethioate
InChIKey	TVKQYQGVHJUGJH-UHFFFAOYSA-N
UNII (FDA)	8KK7J07P1Z
ChEBI ID	CHEBI:173793
FEMA number	4076
JECFA number	1681

Computed Descriptors

Molecular Weight	172.29
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	172.09218630
Monoisotopic Mass	172.09218630
Topological Polar Surface Area	42.4
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Boiling Point	195.00 to 196.00 °C. @ 760.00 mm Hg
Boiling Point	195-196 °C
Density	0.930-0.934
Refractive Index	1.473-1.479

Physical description & handling notes

• Clear, colourless liquid; Fruity, sulphureous aroma
• Soluble in heptane and triacetin; insoluble in water
• Soluble (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 Savory No safety concern at current levels of intake when used as a flavouring agent

Documented Uses

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

Synonyms

Allyl thiohexanoate; 156420-69-8; 8KK7J07P1Z; FEMA NO. 4076; ALLYL THIOHEXANOATE [FHFI]; DTXSID401019876; 2-(ALLYLSULFANYL)-1-HEPTENE HYDRATE; HEXANETHIOIC ACID, S-2-PROPENYL ESTER; HEXANETHIOIC ACID, S-2-PROPEN-1-YL ESTER; RefChem:554891; DTXCID501477744; S-prop-2-enyl hexanethioate; UNII-8KK7J07P1Z; Allylthiohexanoate; S-allyl thio-hexanoate; SCHEMBL18339131

Frequently Asked Questions

What are the CAS number and molecular formula of Allyl thiohexanoate?

CAS 156420-69-8; molecular formula C9H16OS; molecular weight 172.09 g/mol.

What other names is Allyl thiohexanoate known by?

Allyl thiohexanoate, 156420-69-8, 8KK7J07P1Z, FEMA NO. 4076, ALLYL THIOHEXANOATE [FHFI], DTXSID401019876.

What is the regulatory status of Allyl thiohexanoate?

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

What are the key physical properties of Allyl thiohexanoate?

Boiling Point: 195.00 to 196.00 °C. @ 760.00 mm Hg; Boiling Point: 195-196 °C; Density: 0.930-0.934; Refractive Index: 1.473-1.479.

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.