Grundinformationen
- Standard-SMILES
CC(=O)C(C)S- InChIKey
XLMPYCGSRHSSSX-UHFFFAOYSA-N- Summenformel
- C4H8OS
- Durchschnittliche Molmasse
- 104,17 g/mol
- Monoisotopische Masse
- 104,02958588
Überblick
3-Mercapto-2-butanone is a ketone.
Namen und Bezeichner
- Bevorzugter Name
- 3-Mercapto-2-butanone
- IUPAC
- 3-sulfanylbutan-2-one
- Lokaler Name
- 3-Mercaptobutan-2-on
- Englischer Name
- 3-Mercapto-2-butanone
- Summenformel
- C4H8OS
- Molmasse
- 104.17
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
40789-98-8- PubChem CID
- 38679
- DTXSID
DTXSID90866016- ChEBI
CHEBI:166838- UNII
- 99G79565PJ
- EC Number
- 255-082-2
- Nikkaji
- J294.762E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 18,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 60,6
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Siedepunkt
- 48 · 48-49 °C/15 mmHg (lit.)
- Dichte
- 1.035 g/mL · 1.035 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.4352
- FEMA
- 3298 · 3298 | 3-MERCAPTO-2-BUTANONE
- Flammpunkt
- 117 °F · 117 °F
- storage temp.
- Refrigerator
- pka
- 8.38 · 8.38±0.10(Predicted)
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light yellow
- Wichte
- 1.015 · 1.015
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. sulfurous onion roasted gassy meaty
- Geruchsart
- sulfurous
- Biologische Quelle
- synthetic
- 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 Datenbank
- 40789 · 40789-98-8(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Butanone, 3-mercapto-(40789-98-8)
- EPA chemische Informationen
- 2 · 2-Butanone, 3-mercapto- (40789-98-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29309090
- RTECS-Nr.
- EL9050000
- risk_code
- 10-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Butanone, 3-mercapto-: ACTIVE
Darstellung
synthetischeFrom 2,4,5-trimethyl-2-ethyl-3-thiazoline with butyl and hydrolysis; from oxo-compound with sulfur or polysulfides and ammonia at room temperature.
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