Basic information
- CAS
616-31-9- Standard SMILES
CCC(S)CC- InChIKey
WICKAMSPKJXSGN-UHFFFAOYSA-N- Molecular formula
- C5H12S
- Average molar mass
- 104.22 g/mol
- Monoisotopic mass
- 104.06597156
Overview
See also: Guava (part of).
Names & identifiers
- Preferred name
- 3-Pentanethiol
- IUPAC
- pentane-3-thiol
- English name
- pentane-3-thiol
- Molecular formula
- C5H12S
- Molecular weight
- 104.21
Names & synonyms
3-Pentanethiol616-31-9UNII-43Q9692OIT43Q9692OITEINECS 210-476-33-PENTYL MERCAPTANJ100.768HFEMA NO. 4694RefChem:25926Pentane-3-thiol1-Ethylpropyl hydrosulfideSCHEMBL24491
Show more names
Pentan-3-thiol
SCHEMBL244921-Ethylpropyl hydrosulfide #SCHEMBL138608SCHEMBL7313475SCHEMBL8014133SCHEMBL9021261DTXSID70210598MFCD11193802
Database identifiers
- CAS
616-31-9- PubChem CID
- 69220
- DTXSID
DTXSID70210598- UNII
- 43Q9692OIT
- EC Number
- 210-476-3
- Nikkaji
- J100.768H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 23.1
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.825-0.830 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Very Slightly soluble in water
Soluble (in ethanol)
Boiling Point112-113 °C
Refractive Index1.444 - 1.448
Physical DescriptionClear to pale yellow liquid; Fruity roasted savoury aroma
Physicochemical properties
- Melting point
- -110.8 °C · -110.8°C
- Boiling point
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P316, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- Hazard statements
- H302-H225-H331
- Precautionary statements
- P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P312-P330-P501-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Upstream & downstream products
Downstream products
Suppliers3 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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