3-Mercaptopentan-2-on

3-Mercapto-2-pentanone

HCID 62237CAS 67633-97-0

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Grundinformationen

Standard-SMILES: CCC(S)C(C)=O
InChIKey: SZECUQRKLXRGSJ-UHFFFAOYSA-N
Summenformel: C5H10OS
Durchschnittliche Molmasse: 118,2 g/mol
Monoisotopische Masse: 118,04523594

Überblick

3-Mercapto-2-pentanone is a ketone.

Namen und Bezeichner

Bevorzugter Name: 3-Mercapto-2-pentanone
IUPAC: 3-sulfanylpentan-2-one
Lokaler Name: 3-Mercaptopentan-2-on
Englischer Name: 3-Mercapto-2-pentanone
Summenformel: C5H10OS
Molmasse: 118.2

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 67633-97-0
PubChem CID: 62237
DTXSID: DTXSID1047445
ChEBI: CHEBI:173443
UNII: QI84S5GN0K
EC Number: 266-799-5
Nikkaji: J333.236E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 18,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 70,5

Experimentelle und physikochemische Eigenschaften

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 · 2 Einträge

insoluble in water; miscible in alcohol

(in ethanol)

Boiling Point · 2 Einträge

160.00 to 165.00 °C. @ 760.00 mm Hg

183 °C; 57 °C (15 mm Hg)

Physikochemische Eigenschaften

Siedepunkt: 52 °C/11mmHg · 52°C/11mmHg(lit.)
Dichte: 0 · 0,988 g/cm3
FEMA: 3300 · 3300 | 3-MERCAPTO-2-PENTANONE
Brechungsindex: 1.466 · 1.4660
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 8.33 · 8.33±0.10(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Geruch (Odor): 0.1 % · at 0.10 % in propylene glycol. sulfurous metallic roasted onion horseradish potato
Geruchsart: sulfurous
JECFA Number: 560 · 560
Stabilität: Air Sensitive, Stench
LogP: 1.2 · 1.20
CAS Datenbank: 67633 · 67633-97-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Pentanone, 3-mercapto-(67633-97-0)
EPA chemische Informationen: 2 · 2-Pentanone, 3-mercapto- (67633-97-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: 1224
hs_code: 29309090
risk_code: 10-36/37/38-41-22
hazard_code: Xn
safety_code: 16-26-36/37/39-39-60-37-33-7
hazard_class: 3
packing_group: III

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 3 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Pentanone, 3-mercapto-: ACTIVE

Anwendungen · 1 Eintrag

Beschreibung3-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.