(E)-hept-2-enoic acid butyl ester
PubChem CID
13465299
Structure
Molecular Formula
Synonyms
- (E)-hept-2-enoic acid butyl ester
- butyl (2E)-2-heptenoate
- 2-Heptenoic acid, butyl ester
- SCHEMBL1876004
- SCHEMBL11843058
Molecular Weight
184.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-08
- Modify:2024-12-07
Chemical Structure Depiction
butyl (E)-hept-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C11H20O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h8-9H,3-7,10H2,1-2H3/b9-8+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MWCHBSQCJMCJEN-CMDGGOBGSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCC/C=C/C(=O)OCCCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C11H20O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
184.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
184.146329876 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
184.146329876 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
150
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Semi-standard non-polar
1353
NIST Number
406089
Library
Main library
Total Peaks
65
m/z Top Peak
129
m/z 2nd Highest
111
m/z 3rd Highest
55
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2-Heptenoic acid, butyl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS