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(S) - (+) -6-Methyl-1-octanol

CAT: 0127-OR1078995-01Size: 1 mLDry Ice: NoHazardous: No
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CAT#:0127-OR1078995-01Size:1 mL
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CAS Number
110453-78-6
MDL Number
MFCD00221493
Purity
>98.0%
Smiles
CCC (C) CCCCCO

Chemical Information

(6S)-6-Methyloctan-1-ol

(6S)-6-methyloctan-1-ol is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is a primary alcohol and an alkyl alcohol.

CAS Number110453-78-6
PubChem CID13548104
IUPAC Name(6S)-6-methyloctan-1-ol
Molecular FormulaC9H20O
Molecular Weight144.25
XLogP3.2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count10
Formal Charge0
Complexity61
SMILES
CC[C@H](C)CCCCCO
InChI
InChI=1S/C9H20O/c1-3-9(2)7-5-4-6-8-10/h9-10H,3-8H2,1-2H3/t9-/m0/s1
InChIKey
WWRGKAMABZHMCN-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of (6S)-6-Methyloctan-1-ol
CAS: 110453-78-6
CID: 13548104
Formula: C9H20O
MW: 144.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.25
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass144.151415257
Monoisotopic Mass144.151415257
Topological Polar Surface Area20.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity61.7
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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