Structure Database (LMSD)

Common Name
3-Methylbutyl butyrate
Systematic Name
3-Methylbutyl butyrate
Synonyms
  • WE(4:0(3Me)/4:0)
LM ID
LMFA07010574
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
SFE 9:0
Status
Active
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Classification

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

References

Comments
Pherobase Semiochemicals

String Representations

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

Other Databases

HMDB ID
HMDB0040221
CHEBI ID
87422
PubChem CID
7795

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 2.66
Molar Refractivity 45.81

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Created at
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Updated at
6th Jun 2022