Succinic acid, 3,3-dimethylbut-2-yl nonyl ester
PubChem CID
91698732
Structure
Molecular Formula
Synonyms
- WQILSNUBUXFFLB-UHFFFAOYSA-N
- Succinic acid, 3,3-dimethylbut-2-yl nonyl ester
Molecular Weight
328.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-04-28
- Modify:2025-01-18
Chemical Structure Depiction
4-O-(3,3-dimethylbutan-2-yl) 1-O-nonyl butanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C19H36O4/c1-6-7-8-9-10-11-12-15-22-17(20)13-14-18(21)23-16(2)19(3,4)5/h16H,6-15H2,1-5H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WQILSNUBUXFFLB-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCOC(=O)CCC(=O)OC(C)C(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H36O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
328.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
328.26135963 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
328.26135963 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
331
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
1
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 2019.01.04)
Semi-standard non-polar
2101
NIST Number
349514
Library
Main library
Total Peaks
68
m/z Top Peak
85
m/z 2nd Highest
101
m/z 3rd Highest
119
Thumbnail
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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-lawSuccinic acid, 3,3-dimethylbut-2-yl nonyl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS