3-Mercapto-3-methyl-1-butanol
Grundinformationen
- CAS
34300-94-2- Standard-SMILES
CC(C)(S)CCO- InChIKey
GBCGIJAYTBMFHI-UHFFFAOYSA-N- Summenformel
- C5H12OS
- Durchschnittliche Molmasse
- 120,22 g/mol
- Monoisotopische Masse
- 120,060886
Überblick
3-methyl-3-sulfanylbutan-1-ol is an alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine. It has a role as a mammalian metabolite and a plant metabolite. It is a volatile organic compound, a primary alcohol and an alkanethiol.
Namen und Bezeichner
- Bevorzugter Name
- 3-Mercapto-3-methyl-1-butanol
- IUPAC
- 3-methyl-3-sulfanylbutan-1-ol
- Englischer Name
- 3-MERCAPTO-3-METHYLBUTANOL
- Summenformel
- C5H12OS
- Molmasse
- 120.21
Namen und Synonyme
3-Mercapto-3-methyl-1-butanol34300-94-23-methyl-3-sulfanylbutan-1-ol3-Mercapto-3-methylbutanol1-Butanol, 3-mercapto-3-methyl-FEMA no. 38541RF3LN9685UNII-1RF3LN96853-Mercapto-3-methyl-1-butanol [FHFI]CHEBI:156142FEMA 3854DTXSID50187870
Weitere Namen anzeigen
3-Sulfanyl-3-methylbutan-1-ol1-Butanol,3-Mercapto-3-Methyl-3-Mercapto-3-methyl-1-butanol>3-MERCAPTO-3-METHYL BUTYL ALCOHOL
RefChem:945383-Methyl-3-sulphanylbutan-1-olDTXCID10110361629-355-5GBCGIJAYTBMFHI-UHFFFAOYSA-N3-Mercapto-3-methylbutan-1-ol3-Methyl-3-sulfanyl-1-butanolMFCD00101881
Datenbank-Bezeichner
- CAS
34300-94-2- PubChem CID
- 520682
- DTXSID
DTXSID50187870- ChEBI
CHEBI:156142- UNII
- 1RF3LN9685
- EC Number
- 629-355-5
- Nikkaji
- J937.258J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 21,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 52
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (3-Mercapto-3-methyl-1-butanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.989 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water at 10 g/l at 20�C, white petrolatum at <100 g/kg at 20�C, acetone and 95% ethanol at 20�C
(in ethanol)
Boiling Point
186.00 °C. @ 730.00 mm Hg
186 °C (730 mm Hg)
Refractive Index1.480-1.490
Physikochemische Eigenschaften
- Siedepunkt
- 190 ℃ · 190℃
- Dichte
- 0.985 g/mL · 0.985 g/mL at 20 °C
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 158) of reports.
Danger
H302 (49.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 158 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesAcute Tox. 4 (49.4%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2930.90.9250
- risk_code
- 22-41
- hazard_code
- Xn
- safety_code
- 26-39
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Anwendungen
OccurrenceReported found in coffee.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter90 Anbieter
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Zugehörige Reaktionen
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Notizen zur Verbindung
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