2-Mercapto-3-pentanone
Basic information
- CAS
17042-24-9- Standard SMILES
CCC(=O)C(C)S- InChIKey
TWOGJUHCCNLYPC-UHFFFAOYSA-N- Molecular formula
- C5H10OS
- Average molar mass
- 118.2 g/mol
- Monoisotopic mass
- 118.04523611
Overview
2-Mercapto-3-pentanone is a ketone.
Names & identifiers
- Preferred name
- 2-Mercapto-3-pentanone
- IUPAC
- 2-sulfanylpentan-3-one
- English name
- 2-Mercapto-3-pentanone
- Molecular formula
- C5H10OS
- Molecular weight
- 118.2
Names & synonyms
2-mercapto-3-pentanone2-sulfanylpentan-3-one17042-24-9RefChem:87769806-957-8TWOGJUHCCNLYPC-UHFFFAOYSA-Nmercaptopentanone,2-mercapto-3-pentanone3-Pentanone, 2-mercaptoMFCD000852052-sulanylpentan-3-oneSCHEMBL822984CHEBI:173444
Show more names
3-Pentanone, 2-mercapto-2-Mercapto-3-pentanone>mercaptopentanone,2-mercapto-3-pentanone
DTXSID101314479AKOS026743064AS-64491DB-182317D91606EN300-189321
Database identifiers
- CAS
17042-24-9- PubChem CID
- 529635
- DTXSID
DTXSID101314479- ChEBI
CHEBI:173444- EC Number
- 806-957-8
- Nikkaji
- J624.964G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 70.5
Experimental & physicochemical properties
Boiling Point157.00 to 159.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 49 °C/10mmHg · 49°C/10mmHg(lit.)
- refractive index
- 1.465 to · 1.4650 to 1.4690
- Odor
- 0.01 % · at 0.01 % in propylene glycol. roasted meat
- Odor Type
- meaty
- LogP
- 1.383 · 1.383 (est)
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H226
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- RIDADR
- 3336 · UN 3336 3/PG III
- HazardClass
- 3 · 3
- PackingGroup
- III
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- ridadr
- UN 3336 3/PG III
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H315-H319-H226
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses2-Mercapto-3-pentanone is a flavoring agent with a sulfurous odor and a garlic-like flavor.
Additional notes
DefinitionChEBI: 2-Mercapto-3-pentanone is a ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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