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Basic information
- CAS
34300-94-2- Standard SMILES
CC(C)(S)CCO- InChIKey
GBCGIJAYTBMFHI-UHFFFAOYSA-N- Molecular formula
- C5H12OS
- Average molar mass
- 120.22 g/mol
- Monoisotopic mass
- 120.060886
Overview
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.
Names & identifiers
- Preferred name
- 3-Mercapto-3-methyl-1-butanol
- IUPAC
- 3-methyl-3-sulfanylbutan-1-ol
- English name
- 3-MERCAPTO-3-METHYLBUTANOL
- Molecular formula
- C5H12OS
- Molecular weight
- 120.21
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
34300-94-2- PubChem CID
- 520682
- DTXSID
DTXSID50187870- ChEBI
CHEBI:156142- UNII
- 1RF3LN9685
- EC Number
- 629-355-5
- Nikkaji
- J937.258J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 21.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 52
Experimental & physicochemical properties
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
Physicochemical properties
- Boiling point
- 190 ℃ · 190℃
- Density
- 0.985 g/mL · 0.985 g/mL at 20 °C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesAcute Tox. 4 (49.4%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2930.90.9250
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in coffee.
Usesflavors and fragrances
Upstream & downstream products
Downstream products
Suppliers90 total
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
Related reactions
4 records
Compound notes
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