Basic information
- CAS
67633-97-0- Standard SMILES
CCC(S)C(C)=O- InChIKey
SZECUQRKLXRGSJ-UHFFFAOYSA-N- Molecular formula
- C5H10OS
- Average molar mass
- 118.2 g/mol
- Monoisotopic mass
- 118.04523594
Overview
3-Mercapto-2-pentanone is a ketone.
Names & identifiers
- Preferred name
- 3-Mercapto-2-pentanone
- IUPAC
- 3-sulfanylpentan-2-one
- English name
- 3-Mercapto-2-pentanone
- Molecular formula
- C5H10OS
- Molecular weight
- 118.2
Names & synonyms
3-Mercapto-2-pentanone3-sulfanylpentan-2-one2-Pentanone, 3-mercapto-3-Mercaptopentan-2-oneFEMA No. 3300UNII-QI84S5GN0KEINECS 266-799-5QI84S5GN0KDTXSID10474453-MERCAPTO-2-PENTANONE [FHFI]RefChem:94536DTXCID9027445
Show more names
FEMA 3300MERCAPTOPENTANONE3-Mercaptopentane-2-oneUNII:QI84S5GN0K3-mercapto-2-pentanon3-Sulfanyl-2-pentanone
(+-)-3-MERCAPTO-2-PENTANONESZECUQRKLXRGSJ-UHFFFAOYSA-N67633-97-0MFCD020932903-mercapto-2-penanone(3R)-3-mercapto-2-pentanone3-sulanylpentan-2-oneSCHEMBL758856
Database identifiers
- CAS
67633-97-0- PubChem CID
- 62237
- DTXSID
DTXSID1047445- ChEBI
CHEBI:173443- UNII
- QI84S5GN0K
- EC Number
- 266-799-5
- Nikkaji
- J333.236E
Properties
Computed structural properties
- XLogP
- 1.2
- 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
FragrancesFragrance Ingredient (3-Mercapto-2-pentanone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.988-0.998
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; miscible in alcohol
(in ethanol)
Boiling Point
160.00 to 165.00 °C. @ 760.00 mm Hg
183 °C; 57 °C (15 mm Hg)
Refractive Index1.414-1.424
Physical Descriptioncolourless liquid
Physicochemical properties
- Boiling point
- 52 °C/11mmHg · 52°C/11mmHg(lit.)
- Density
- 0 · 0,988 g/cm3
- FEMA
- 3300 · 3300 | 3-MERCAPTO-2-PENTANONE
- FLAVIS Number
- 12.031 · 12.031 | 3-Mercaptopentan-2-one
- refractive index
- 1.466 · 1.4660
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 8.33 · 8.33±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 0.1 % · at 0.10 % in propylene glycol. sulfurous metallic roasted onion horseradish potato
- Odor Type
- sulfurous
- Sensitive
- Light Sensitive
- JECFA Number
- 560 · 560
- Stability
- Air Sensitive, Stench
- LogP
- 1.2 · 1.20
- CAS DataBase Reference
- 67633 · 67633-97-0(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-MERCAPTO-2-PENTANONE
- FDA UNII
- 84 S5GN0K · QI84S5GN0K
- NIST Chemistry Reference
- 2 · 2-Pentanone, 3-mercapto-(67633-97-0)
- EPA Substance Registry System
- 2 · 2-Pentanone, 3-mercapto- (67633-97-0)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P261-P303+P361+P353-P305+P351+P338-P405-P501a
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-36/37/38-41-22
- Safety Statements
- 16 · 16-26-36/37/39-39-60-37-33-7
- RIDADR
- 1224 · 1224
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (94.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1445 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Pentanone, 3-mercapto-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Pentanone, 3-mercapto-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Pentanone, 3-mercapto-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (94.9%)
Safety data
- tsca
- TSCA listed
- ridadr
- 1224
- hs_code
- 29309090
- risk_code
- 10-36/37/38-41-22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 16-26-36/37/39-39-60-37-33-7
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226-H315-H319-H335
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P261-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Pentanone, 3-mercapto-: ACTIVE
Applications
Description3-Mercapto-2-pentanone belongs to the class of organic compounds known as ketones, which are colourless to yellow liquids and insoluble in water. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones with one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 3-Mercapto-2-pentanone is a horseradish, meat, and metallic-tasting compound.
UsesUsed for Each fragrance ingredient in the preparation of essence shall
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
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Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
Additional notes
DefinitionChEBI: 3-Mercapto-2-pentanone is a ketone.
Related reactions
1 records
Compound notes
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