4-Methylhexyl 2-methylbutanoate
PubChem CID
86043729
Structure
Molecular Formula
Synonyms
- 4-Methylhexyl 2-methylbutanoate
- JIRUNGNWQRCSRR-UHFFFAOYSA-N
- Butanoic acid, 2-methyl-, 4-methylhexyl ester
Molecular Weight
200.32 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2014-11-03
- Modify:2024-12-14
Chemical Structure Depiction
4-methylhexyl 2-methylbutanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C12H24O2/c1-5-10(3)8-7-9-14-12(13)11(4)6-2/h10-11H,5-9H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
JIRUNGNWQRCSRR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC(C)CCCOC(=O)C(C)CC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C12H24O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
200.32 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.1
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
200.177630004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
200.177630004 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
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
154
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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 2012.11.26)
Semi-standard non-polar
1307
NIST Number
412883
Library
Main library
Total Peaks
52
m/z Top Peak
57
m/z 2nd Highest
103
m/z 3rd Highest
70
Thumbnail
Source of Spectrum
Adams' Essential Oil Components (GC-MS), Version 4
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Natural Product Activity and Species Source (NPASS)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law4-Methylhexyl 2-methylbutanoatehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseButanoic acid, 2-methyl-4-methylhexyl ester-https://spectrabase.com/spectrum/LgZ4tw28eButanoic acid, 2-methyl-4-methylhexyl esterhttps://spectrabase.com/spectrum/GVLvBRKKb73
- PubChem
CONTENTS