Structure Database (LMSD)

Common Name
1-Methylbutyl butanoate
Systematic Name
pentan-2-yl butanoate
Synonyms
LM ID
LMFA07010712
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
WE 9:0
Status
Curated
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View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
DJOCFLQKCMWABC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
SMILES (Click to copy)
C(CC(OC(=O)CCC)C)C

Other Databases

HMDB ID
HMDB0039219
CHEBI ID
179875
PubChem CID
43263

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.80
Molar Refractivity 45.88

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Updated at
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