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4-Methylhexyl 2-methylbutanoate

PubChem CID
86043729
Structure
4-Methylhexyl 2-methylbutanoate_small.png
4-Methylhexyl 2-methylbutanoate_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Methylhexyl 2-methylbutanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methylhexyl 2-methylbutanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

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)

2.1.3 InChIKey

JIRUNGNWQRCSRR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC(C)CCCOC(=O)C(C)CC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C12H24O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
1307

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

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NIST Number
412883
Library
Main library
Total Peaks
52
m/z Top Peak
57
m/z 2nd Highest
103
m/z 3rd Highest
70
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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.
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6 Taxonomy

7 Information Sources

CONTENTS