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Prenyl mercaptan

CAS 5287-45-6C5H10SMW 102.05 g/mol

Prenyl mercaptan (CAS 5287-45-6) — formula C5H10S, molecular weight 102.05 g/mol.

Specifications

CAS Number5287-45-6
Molecular FormulaC5H10S
Molecular Weight102.05 g/mol
Boiling Point128.00 to 135.00 °C. @ 760.00 mm Hg
LogP2

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What this product is

Prenyl mercaptan is a chemical compound with CAS registry number 5287-45-6 and molecular formula C5H10S (molecular weight 102.05 g/mol).

Identification

CAS number: 5287-45-6

Its molecular formula C5H10S comprises 5 C, 10 H, 1 S atoms.

Also known as: Prenyl mercaptan · Prenylthiol · 3-Methyl-2-buten-1-thiol

Frequently Asked Questions

What is the CAS number of Prenyl mercaptan?

The CAS registry number of Prenyl mercaptan is 5287-45-6.

What is the molecular formula and molecular weight of Prenyl mercaptan?

Molecular formula C5H10S, molecular weight 102.05 g/mol.

What other names is Prenyl mercaptan known by?

It is also registered under: Prenyl mercaptan, Prenylthiol, 3-Methyl-2-buten-1-thiol.

PubChem Public Data

Public-database records for Prenyl mercaptan (CAS 5287-45-6), reproduced here for independent cross-checking.

Safety classification and hazard statements

Reported hazard statementsH226 (100%), H302 (26.2%), H315 (75%), H319 (75%), H335 (75%)

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

H302 (26.2%): Harmful if swallowed [Warning Acute toxicity, oral]

Regulatory listings

Regulatory & Food ContactEU Flavoring substances
FDA Substance added to food: FLAVORING AGENT OR ADJUVANT
Flavoring Agents
FLAVOURING_AGENT: Flavouring Agent
Almond, Coffee, Foxy, Spice
No safety concern at current levels of intake when used as a flavouring agent

Physical description and handling notes

  • Clear colourless liquid
  • insoluble in water; soluble in ethanol, triacetin and heptane
  • (in ethanol)

Reported physical properties

沸点128.00 to 135.00 °C. @ 760.00 mm Hg
沸点128-135 °C
密度0.884-0.885
折射率1.483-1.493

How this substance is indexed

CAS Registry Number5287-45-6
PubChem CID146586
分子式C5H10S
分子量102.05 g/mol
IUPAC 名称3-methylbut-2-ene-1-thiol
InChIKeyGYDPOKGOQFTYGW-UHFFFAOYSA-N
UNII（FDA）FDG262156U
ChEBI 编号CHEBI:169260
FEMA 编号3896
JECFA 编号522

Documented uses

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

Names this substance appears under

5287-45-6; 3-methylbut-2-ene-1-thiol; Prenylthiol; 3-Methyl-2-butene-1-thiol; Prenyl mercaptan; FDG262156U; FEMA NO. 3896; DTXSID00200907; RefChem:868485; DTXCID90123398; 610-907-9; 3-methyl-2-buten-1-thiol; 1-Mercapto-3-methyl-2-butene; 2-Butene-1-thiol, 3-methyl-; 3-Methyl-1-mercapto-2-butene; 3-methyl-2-butenethiol

Computed molecular descriptors

分子量102.20
XLogP32
氢键供体数1
氢键受体数1
可旋转键数1
精确质量102.05032149
单同位素质量102.05032149
拓扑极性表面积1
重原子数6
形式电荷0

Database abstract

Prenyl mercaptan is identified by CAS 5287-45-6, molecular formula C5H10S and molecular weight 102.05 g/mol. UNII FDG262156U; ChEBI 169260; InChIKey GYDPOKGOQFTYGW-UHFFFAOYSA-N. 沸点: 128.00 to 135.00 °C. @ 760.00 mm Hg; 沸点: 128-135 °C; 密度: 0.884-0.885.

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

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