5-Methyl-1-hexanol

CAT: 0024-sc-233396Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-233396Size:1 g

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CAS Number

627-98-5

Chemical Information

5-Methyl-1-hexanol

isoheptanol is a metabolite found in or produced by Saccharomyces cerevisiae.

CAS Number	627-98-5
PubChem CID	12331
IUPAC Name	5-methylhexan-1-ol
Molecular Formula	C7H16O
Molecular Weight	116.20
XLogP	2.1
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	8
Formal Charge	0
Complexity	41

SMILES

CC(C)CCCCO

InChI

InChI=1S/C7H16O/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3

InChIKey

ZVHAANQOQZVVFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 627-98-5

CID: 12331

Formula: C7H16O

MW: 116.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	116.20
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	116.120115130
Monoisotopic Mass	116.120115130
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	41.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes