2-Mercapto-2-methylpentan-1-ol
Basic information
- CAS
258823-39-1- Standard SMILES
CCCC(C)(S)CO- InChIKey
KMWFJTAZFAREIH-UHFFFAOYSA-N- Molecular formula
- C6H14OS
- Average molar mass
- 134.24 g/mol
- Monoisotopic mass
- 134.07653624
Overview
2-Mercapto-2-methyl-1-pentanol is an alkanethiol.
Names & identifiers
- Preferred name
- 2-Mercapto-2-methylpentan-1-ol
- IUPAC
- 2-methyl-2-sulfanylpentan-1-ol
- English name
- (+/-)2-MERCAPTO-2-METHYLPENTAN-1-OL
- Molecular formula
- C6H14OS
- Molecular weight
- 134.24
Names & synonyms
258823-39-12-MERCAPTO-2-METHYLPENTAN-1-OL2-MERCAPTO-2-METHYL-1-PENTANOL2-METHYL-2-SULFANYLPENTAN-1-OL1-Pentanol, 2-mercapto-2-methyl-UNII-600J834MPF600J834MPFFEMA NO. 3995DTXSID00888264RefChem:87765DTXCID201027544(+-)2-MERCAPTO-2-METHYLPENTAN-1-OL
Show more names
(+/-)2-MERCAPTO-2-METHYLPENTAN-1-OL
2-MERCAPTO-2-METHYLPENTAN-1-OL, (+-)-(+-)2-MERCAPTO-2-METHYLPENTAN-1-OL [FHFI]1-Pentanol,2-mercapto-2-methyl-2-methyl-2-sulfanyl-pentan-1-olSCHEMBL12458342-methyl-2-sulanylpentan-1-olCHEBI:193634KMWFJTAZFAREIH-UHFFFAOYSA-N
Database identifiers
- CAS
258823-39-1- PubChem CID
- 11240503
- DTXSID
DTXSID00888264- ChEBI
CHEBI:193634- UNII
- 600J834MPF
- EC Number
- 434-920-2、639-112-5
- Nikkaji
- J3.782.071G
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 21.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 65.5
Experimental & physicochemical properties
FragrancesFragrance Ingredient ((+/-)2-Mercapto-2-methylpentan-1-ol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.968-0.974 (20º)
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Slightly soluble in water; soluble in organic solvents
soluble (in ethanol)
Boiling Point
57.00 to 59.00 °C. @ 0.60 mm Hg
57-59 °C (0.6 mm Hg)
Refractive Index1.476-1.483
Physical DescriptionColourless liquid; pungent mercaptan aroma
Physicochemical properties
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 2-Mercapto-2-methyl-pentan-1-ol (EC: 434-920-2)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1-Pentanol, 2-mercapto-2-methyl-: ACTIVE
Applications
OccurrenceReportedly present in onion.
Preparation methods
PreparationPrepared by an aldol reaction using a chiral auxiliary process with further derivatization.
Additional notes
DefinitionChEBI: 2-Mercapto-2-methyl-1-pentanol is an alkanethiol.
Suppliers
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Related reactions
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Compound notes
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