Structure Database (LMSD)

Common Name
3,5,5-Trimethyl-1-hexanol
Systematic Name
3,5,5-trimethylhexan-1-ol
Synonyms
LM ID
LMFA05000625
Formula
C9H20O
Exact Mass
Calculate m/z
144.151415
Sum Composition
FOH 9:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
BODRLKRKPXBDBN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
SMILES (Click to copy)
CC(CC(CCO)C)(C)C

Other Databases

HMDB ID
HMDB0031198
CHEBI ID
178388
PubChem CID
18938

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 173.05
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.73
Molar Refractivity 45.43

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Updated at
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