CAS 513-44-0 Isobutyl mercaptan (HCID 10558)

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Grundinformationen

CAS: 513-44-0
Standard-SMILES: CC(C)CS
InChIKey: BDFAOUQQXJIZDG-UHFFFAOYSA-N
Summenformel: C4H10S
Durchschnittliche Molmasse: 90,19 g/mol
Monoisotopische Masse: 90,05032132

Überblick

Isobutanethiol has been reported in Psidium guajava and Mephitis mephitis with data available.

Namen und Bezeichner

Bevorzugter Name: Isobutyl mercaptan
IUPAC: 2-methylpropane-1-thiol
Englischer Name: Isobutanethiol
Summenformel: C4H10S
Molmasse: 90.1872

Namen und Synonyme

Isobutyl mercaptan2-METHYL-1-PROPANETHIOL2-Methylpropane-1-thiolIsobutanethiol1-Propanethiol, 2-methyl-Isobutyl thiol2-Methylpropyl mercaptanEINECS 208-162-6BRN 17308909H070UFP2XISOBUTYL MERCAPTAN [MI]DTXSID9060156

Weitere Namen anzeigen

FEMA NO. 3874BDFAOUQQXJIZDG-UHFFFAOYSA-4-01-00-01605 (Beilstein Handbook Reference)2-METHYL-1-PROPANETHIOL [FHFI]RefChem:791632DTXCID2040999InChI=1/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3513-44-0

Datenbank-Bezeichner

CAS: 513-44-0
PubChem CID: 10558
DTXSID: DTXSID9060156
UNII: 9H070UFP2X
EC Number: 208-162-6
Nikkaji: J6.281B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 5
Formalladung: 0
Komplexität: 17,6

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.829-0.836

Flavoring AgentsEU Flavoring substances

Solubility · 2 Einträge

soluble in oil and alcohol

(in ethanol)

Boiling Point · 2 Einträge

88.50 °C. @ 760.00 mm Hg

87-89 °C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger 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 1468 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.