3-Methylpentan-2-ol
Basic information
- CAS
1502-93-8- Standard SMILES
CCC(C)C(C)O- InChIKey
ZXNBBWHRUSXUFZ-UHFFFAOYSA-N- Molecular formula
- C6H14O
- Average molar mass
- 102.17 g/mol
- Monoisotopic mass
- 102.10446507
Overview
3-methyl-2-pentanol is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a biomarker, a plant metabolite and a human xenobiotic metabolite.
Names & identifiers
- Preferred name
- 3-Methylpentan-2-ol
- IUPAC
- 3-methylpentan-2-ol
- English name
- 3-Methyl-2-pentanol
- Molecular formula
- C6H14O
- Molecular weight
- 102.17
Names & synonyms
3-METHYL-2-PENTANOL3-Methylpentan-2-ol565-60-63-Methyl-4-pentanol2-hydroxy-3-methylpentaneEINECS 209-281-6NSC 92741CHEBI:77520ZXNBBWHRUSXUFZ-UHFFFAOYSA-DTXSID80862204RefChem:5043012-Pentanol, 3-methyl-(8CI)
Show more names
3-Methyl-2-pentanol,99%METHYL-SEC-BUTYLCARBINOLSEC-BUTYL METHYLCARBINOL3-METHYL-2-PENTANOL 98%
DTXCID508110022-Pentanol, 3-methyl-(8CI)(9CI)209-281-6InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H32-Pentanol, 3-methyl-Threo-3-methylpentan-2-ol3-Methyl-pentan-2-olMFCD00004528
Database identifiers
- CAS
1502-93-8、565-60-6- PubChem CID
- 11261
- DTXSID
DTXSID80862204- ChEBI
CHEBI:77520- EC Number
- 209-281-6
- Nikkaji
- J94.877B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 43.4
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -48.42 °C · -48.42°C (estimate)
- Boiling point
- 131 · 131-134 °C(lit.)
- Density
- 0.831 g/mL · 0.831 g/mL at 25 °C(lit.)
- FLAVIS Number
- 2.182 · 02.182 | 3-Methylpentan-2-ol
- refractive index
- 20 · n20/D 1.421(lit.)
- Flash point
- 105 °F · 105 °F
- storage temp.
- Flammables area
- pka
- 15.31 · 15.31±0.20(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 19.03 g/L · 19.03g/L(25 ºC)
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 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 CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 1987 3/PG 3
- hs_code
- 2905.19.9090
- risk_code
- 10-36
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16
- hazard_class
- 3.2
- packing_group
- III
- Hazard statements
- H320-H226-H319
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Chemistry & industry
Applications
Uses3-Methyl-2-pentanol, is a metabolite found in the urine of rats exposed to controlled concentration of 3-Methylpentane. It is also an intermediate in the manufacture of other chemicals, such as methylchlorobutanes and methylchloropentanes.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group.
Suppliers
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Related reactions
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Compound notes
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