Structure Database (LMSD)

O O O
Common Name
Furfuryl isovalerate
Systematic Name
furan-2-ylmethyl 3-methylbutanoate
Synonyms
LM ID
LMFA07010890
Formula
C10H14O3
Exact Mass
Calculate m/z
182.094295
Sum Composition
WE 10:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
FKGUIBCHHSHJNQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
SMILES (Click to copy)
O(C(=O)CC(C)C)CC1OC=CC=1

References

Other Databases

HMDB ID
HMDB0039874
CHEBI ID
179566
PubChem CID
61658

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 176.75
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.37
Molar Refractivity 47.96

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Updated at
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