Basic information
- CAS
1517-66-4- Standard SMILES
CC(C)C(C)O- InChIKey
MXLMTQWGSQIYOW-UHFFFAOYSA-N- Molecular formula
- C5H12O
- Average molar mass
- 88.15 g/mol
- Monoisotopic mass
- 88.088815
Names & identifiers
- Preferred name
- 3-Methyl-2-butanol
- IUPAC
- 3-methylbutan-2-ol
- English name
- 3-Methyl-2-butanol
- Molecular formula
- C5H12O
- Molecular weight
- 88.15
Names & synonyms
Show more names
Database identifiers
- CAS
1517-66-4、598-75-4- PubChem CID
- 11732
- DTXSID
DTXSID20862268- ChEMBL
CHEMBL443470- ChEBI
CHEBI:77517- UNII
- 93FF0F303R
- EC Number
- 209-950-2
- Nikkaji
- J43.343H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 32
Experimental & physicochemical properties
Solubility
56 mg/mL at 25 °C
(in ethanol)
Boiling Point
112.00 to 114.00 °C. @ 760.00 mm Hg
112 °C
Kovats Retention Index
663;668;683;683;668;683;683;690;699;668;683;683;690;699;670;672;666;671;666;666
692.1;652;656;700
1094;1124;1118;1079;1094;1100;1108;1094;1100;1108;1090;1089;1091;1083;1089;1100
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (12.8%): Flammable liquid and vapor [Warning Flammable liquids];H332 (99.2%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (99.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P319, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1475 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 2-Butanol, 3-methyl-
2-Butanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Overexposure may cause skin, eye, nose, and throat irritation, headache, dizziness, dyspnea, nausea, and vomiting; [Merck Index] Safe when used as a flavoring agent in food; [JECFA] A respiratory tract irritant; Harmful by inhalation; May defat the skin; [Alfa Aesar MSDS] See 2-Methyl-1-butanol and 2-Methyl-2-butanol.
Safety & protection
Toxicology
Regulatory information
Regulatory Information
Chemical: 2-Butanol, 3-methyl-
2-Butanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Suppliers58 total
Additional notes
DefinitionChEBI: 3-methyl-2-butanol is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane.
Related reactions
Compound notes
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