Grundinformationen
- CAS
541-31-1- Standard-SMILES
CC(C)CCS- InChIKey
GIJGXNFNUUFEGH-UHFFFAOYSA-N- Summenformel
- C5H12S
- Durchschnittliche Molmasse
- 104,22 g/mol
- Monoisotopische Masse
- 104,06597138
Überblick
Isopentyl mercaptan is an alkanethiol.
Namen und Bezeichner
- Bevorzugter Name
- Isoamyl mercaptan
- IUPAC
- 3-methylbutane-1-thiol
- Lokaler Name
- 3-Methylbutan-1-thiol
- Englischer Name
- 3-Methyl-1-butanethiol
- Summenformel
- C5H12S
- Molmasse
- 104.21
Namen und Synonyme
3-Methyl-1-butanethiol3-Methylbutane-1-thiolIsoamyl mercaptan541-31-1Isopentyl mercaptan1-Butanethiol, 3-methyl-3-MethylbutanethiolIsopentanethiolIsoamyl sulfhydrate2-Methyl-4-butanethiolisopentylthiolMMK4SUN45E
Weitere Namen anzeigen
FEMA 3858isoamylthiol-1-butanethioLIsoamyl mercaptaneIsopentylmercaptan
EINECS 208-774-33-METHYLBUTYL MERCAPTANDTXSID3060247FEMA NO. 3858GIJGXNFNUUFEGH-UHFFFAOYSA-3-METHYLBUTANETHIOL [FHFI]RefChem:791553DTXCID7041594
Datenbank-Bezeichner
- CAS
541-31-1- PubChem CID
- 10925
- DTXSID
DTXSID3060247- ChEBI
CHEBI:173324- UNII
- MMK4SUN45E
- EC Number
- 208-774-3
- Nikkaji
- J8.667C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 25,1
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesBoiling point
LogP2.670
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.831- 0.838
Flavoring AgentsEU Flavoring substances
Solubility
soluble in oil and alcohol
(in ethanol)
Boiling Point
119.00 to 120.00 °C. @ 760.00 mm Hg
118-129.5 °C
Refractive Index1.439-1.447
Physical Descriptioncolourless liquid with odour of onion or glue
Physikochemische Eigenschaften
- Schmelzpunkt
- -133.51 °C · -133.51°C
- Siedepunkt
- 120 °C · 120 °C
- Dichte
- 0.835 g/mL · 0.835 g/mL at 25 °C(lit.)
- Dampfdruck
- 41.4 mm · 41.4 mm Hg ( 37.7 °C)
- Brechungsindex
- 20 · n20/D 1.4432(lit.)
- FEMA
- 3858 · 3858 | 3-METHYLBUTANETHIOL
- Flammpunkt
- 65 °F · 65 °F
- storage temp.
- Flammables area
- Löslichkeit
- soluble in Chloroform
- pka
- 10.41 · 10.41±0.10(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to slightly yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. sulfurous onion green onion garlic
- Geruchsart
- sulfurous
- Biologische Quelle
- synthetic
- Odor Threshold
- 7.7e-7 ppm · 0.00000077ppm
- JECFA Number
- 513 · 513
- BRN
- 635659 · 635659
- Henry's Law Constant
- 9.5 · 9.5×10-4 mol/(m3Pa) at 25℃, Plyasunova et al. (2004)
- Major Application
- flavors and fragrances
- InChI
- 1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
- InChIKey
- GIJGXNFNUUFEGH-UHFFFAOYSA-N
- SMILES
- CC(C)CCS
- LogP
- 2.67 · 2.67
- CAS Datenbank
- 541 · 541-31-1(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1-Butanethiol, 3-methyl-(541-31-1)
- EPA chemische Informationen
- 1 · 1-Butanethiol, 3-methyl- (541-31-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (99.6%): 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 1422 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 1-Butanethiol, 3-methyl-
1-Butanethiol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (99.6%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1228 3/PG 2
- hs_code
- 29309090
- risk_code
- 11-36/37/38-20/21/22
- hazard_code
- F,Xi,Xn
- safety_code
- 16-26-36-36/37/39
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Butanethiol, 3-methyl-: ACTIVE
Anwendungen
OccurrenceReported present in beer
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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