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Isohexanol

CAT: 0926-FI24678-03Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FI24678-03Size:10 g
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CAS Number
626-89-1
Synonyms
4-Methyl-1-pentanol; Anglamol 6085U; NSC 91492
MDL Number
MFCD00002962
Smiles
CC (C) CCCO
Molecular Formula
C6H14O
Molecular Weight
102.17 g/mol
Controlled
No

Chemical Information

4-Methyl-1-pentanol

4-methylpentan-1-ol is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.

CAS Number626-89-1
PubChem CID12296
IUPAC Name4-methylpentan-1-ol
Molecular FormulaC6H14O
Molecular Weight102.17
XLogP1.6
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity33
SMILES
CC(C)CCCO
InChI
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
InChIKey
PCWGTDULNUVNBN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-1-pentanol
CAS: 626-89-1
CID: 12296
Formula: C6H14O
MW: 102.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight102.17
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass102.104465066
Monoisotopic Mass102.104465066
Topological Polar Surface Area20.2 Ų
Heavy Atom Count7
Formal Charge0
Complexity33.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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