3-Methyl-2-butanol

HCID 11732

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

3-METHYL-2-BUTANOL3-Methylbutan-2-ol598-75-42-Methyl-3-butanolsec-Isoamyl alcohol2-Butanol, 3-methyl-IsopropylmethylcarbinolMethylisopropylcarbinol1,2-Dimethylpropanol1,2-Dimethyl-1-propanolDL-3-Methyl-2-butanol(CH3)2CHCH(OH)CH3
Show more names
FEMA No. 3703NSC 7116293FF0F303RIsopropyl methyl carbinolEINECS 209-950-2NSC-711621,2-dimethylpropyl alcoholCHEBI:77517

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

Experimental & physicochemical properties

LogP1.28
Density0.815-0.821
Solubility · 2 items

56 mg/mL at 25 °C

(in ethanol)

Boiling Point · 2 items

112.00 to 114.00 °C. @ 760.00 mm Hg

112 °C

Vapor Pressure9.15 [mmHg]
Refractive Index1.406-1.412

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 2 items

Chemical: 2-Butanol, 3-methyl-

2-Butanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary · 1 item

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.

Hazard Classes and CategoriesFlam. Liq. 3 (12.8%);Acute Tox. 4 (99.2%);STOT SE 3 (99.7%)

Safety & protection

Exposure Control and Personal Protection20.0 [ppm]

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Regulatory information

Regulatory Information · 2 items

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

Cellular LocationsCytoplasm;Extracellular

Uses & manufacturing

UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Butanol, 3-methyl-: ACTIVE

Suppliers58 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]

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

16 records

Compound notes

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