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6-Methylheptan-1-ol

CAT: 0127-BUP22281-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22281-01Size:1 mg
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CAS Number
1653-40-3
Purity
≥95%
Smiles
OCCCCCC (C) C

Chemical Information

Isooctan-1-ol

6-methylheptan-1-ol is a primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1. It has a role as a mammalian metabolite. It is a volatile organic compound and a primary alcohol.

CAS Number1653-40-3
PubChem CID15450
IUPAC Name6-methylheptan-1-ol
Molecular FormulaC8H18O
Molecular Weight130.23
XLogP2.8
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity50
SMILES
CC(C)CCCCCO
InChI
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKey
BWDBEAQIHAEVLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isooctan-1-ol
CAS: 1653-40-3
CID: 15450
Formula: C8H18O
MW: 130.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.23
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass130.135765193
Monoisotopic Mass130.135765193
Topological Polar Surface Area20.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity50.5
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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