5-Methyl-2-heptanol

CAT: 0127-OR1077370Size: 5 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1077370Size:5 mL

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CAS Number

54630-50-1

MDL Number

MFCD00060896

Purity

≥95%

Smiles

CCC (C) CCC (C) O

Chemical Information

5-Methyl-2-heptanol

5-Methylheptan-2-ol has been reported in Foeniculum vulgare with data available.

CAS Number	54630-50-1
PubChem CID	41143
IUPAC Name	5-methylheptan-2-ol
Molecular Formula	C8H18O
Molecular Weight	130.23
XLogP	2.6
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	61

SMILES

CCC(C)CCC(C)O

InChI

InChI=1S/C8H18O/c1-4-7(2)5-6-8(3)9/h7-9H,4-6H2,1-3H3

InChIKey

FYMBAYNKBWGEIK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54630-50-1

CID: 41143

Formula: C8H18O

MW: 130.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	130.23
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	130.135765193
Monoisotopic Mass	130.135765193
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	61.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes