Basic information
- Standard SMILES
CC(=O)C(C)S- InChIKey
XLMPYCGSRHSSSX-UHFFFAOYSA-N- Molecular formula
- C4H8OS
- Average molar mass
- 104.17 g/mol
- Monoisotopic mass
- 104.02958588
Overview
3-Mercapto-2-butanone is a ketone.
Names & identifiers
- Preferred name
- 3-Mercapto-2-butanone
- IUPAC
- 3-sulfanylbutan-2-one
- English name
- 3-Mercapto-2-butanone
- Molecular formula
- C4H8OS
- Molecular weight
- 104.17
Names & synonyms
3-Mercapto-2-butanone40789-98-82-Mercapto-3-butanone3-sulfanylbutan-2-one2-BUTANONE, 3-MERCAPTO-FEMA No. 3298Mercapto-3 butanone-2BRN 1737689Mercapto-3 butanone-2 [French]EINECS 255-082-2UNII-99G79565PJ99G79565PJ
Show more names
3-MERCAPTOBUTANONEFEMA 32983-MERCAPTOBUTAN-2-ONEUNII:99G79565PJmercapto-3butanone-23-mercapto-2-butanon
DTXSID908660164-01-00-03993 (Beilstein Handbook Reference)3-MERCAPTO-2-BUTANONE [FHFI]RefChem:94532DTXCID70814358(+-)-3-MERCAPTO-2-BUTANONE255-082-2XLMPYCGSRHSSSX-UHFFFAOYSA-N
Database identifiers
- CAS
40789-98-8- PubChem CID
- 38679
- DTXSID
DTXSID90866016- ChEBI
CHEBI:166838- UNII
- 99G79565PJ
- EC Number
- 255-082-2
- Nikkaji
- J294.762E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 60.6
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.016 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in alcohol, ether, pyridine and aqueous alkalis
(in ethanol)
Boiling Point50 °C (18 mm Hg)
Refractive Index1.469-1.479
Physical Descriptioncolourless or pale yellow liquid, becomes cloudy after short storage
Physicochemical properties
- Boiling point
- 48 · 48-49 °C/15 mmHg (lit.)
- Density
- 1.035 g/mL · 1.035 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4352
- FEMA
- 3298 · 3298 | 3-MERCAPTO-2-BUTANONE
- FLAVIS Number
- 12.047 · 12.047 | 3-Mercaptobutan-2-one
- Flash point
- 117 °F · 117 °F
- storage temp.
- Refrigerator
- pka
- 8.38 · 8.38±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow
- Specific Gravity
- 1.015 · 1.015
- Odor
- 0.1 % · at 0.10 % in propylene glycol. sulfurous onion roasted gassy meaty
- Odor Type
- sulfurous
- biological source
- synthetic
- Sensitive
- Light Sensitive
- JECFA Number
- 558 · 558
- Major Application
- flavors and fragrances
- InChI
- 1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
- InChIKey
- XLMPYCGSRHSSSX-UHFFFAOYSA-N
- SMILES
- CC(S)C(C)=O
- LogP
- 0.67 · 0.67
- CAS DataBase Reference
- 40789 · 40789-98-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-MERCAPTO-2-BUTANONE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 99 G79565PJ · 99G79565PJ
- NIST Chemistry Reference
- 2 · 2-Butanone, 3-mercapto-(40789-98-8)
- EPA Substance Registry System
- 2 · 2-Butanone, 3-mercapto- (40789-98-8)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 9050000 · EL9050000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (11.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 1458 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Butanone, 3-mercapto-
Status: Active Update: 24-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20473
2-Butanone, 3-mercapto-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (11.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EL9050000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29309090
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Butanone, 3-mercapto-: ACTIVE
Applications
Uses3-Sulfanylbutan-2-one can be used to treating inflammation-related diseases.
General Description3-Mercapto-2-butanone is a sulfur-containing flavor compound mainly found in meat and meat products. It is formed by the Maillard reaction between sugars and cysteine or thiamin, which are known precursors for meat-like flavorings.
Preparation methods
PreparationFrom 2,4,5-trimethyl-2-ethyl-3-thiazoline with butyl and hydrolysis; from oxo-compound with sulfur or polysulfides and ammonia at room temperature.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 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]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
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吉良化学21-62165282 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
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上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海长根化学科技有限公司021-69106814 13917161715
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四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
青岛保税区鲁联国际贸易有限公司0532-83893697 18561902820 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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南京熙朗化工产品有限公司18936048580 · [email protected]
Additional notes
DefinitionChEBI: 3-Mercapto-2-butanone is a ketone.
Related reactions
6 records
Linked notes
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