Structure Database (LMSD)

Common Name
Isobutyl angelate
Systematic Name
2-methylpropyl (2Z)-2-methylbut-2-enoate
Synonyms
  • SFE 3:0(2Me)/4:1(2Z)(2Me)
  • SFE(3:0(2Me)/4:1(2Z)(2Me))
LM ID
LMFA07010916
Formula
C9H16O2
Exact Mass
Calculate m/z
156.11503
Sum Composition
SFE 9:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chamaemelum nobile (#99037)
Magnoliopsida (#3398)
Study on Roman Chamomile (Chamaemelum nobile L. All.) Oil,
J Essen Oil Res, 1997

String Representations

InChiKey (Click to copy)
XDEGQMQKHFPBEW-YVMONPNESA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-
SMILES (Click to copy)
O=C(/C(/C)=C\C)OCC(C)C

Other Databases

HMDB ID
HMDB0037629
CHEBI ID
171755
PubChem CID
5367807

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 176.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.44
Molar Refractivity 45.72

Admin

Created at
-
Updated at
22nd Nov 2024