Geranyl stearate
PubChem CID
91694951
Structure
Molecular Formula
Synonyms
- Geranyl stearate
- Geranyl octadecanoate
- ILBHDXCOZDEXGP-SOYKGTTHSA-N
- (E)-3,7-Dimethylocta-2,6-dien-1-yl stearate
- 2,6-Octadien-1-ol, 3,7-dimethyl-, stearate, (E)-
Molecular Weight
420.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-04-28
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[(2E)-3,7-dimethylocta-2,6-dienyl] octadecanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h21,24H,5-20,22-23,25H2,1-4H3/b27-24+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ILBHDXCOZDEXGP-SOYKGTTHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C28H52O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Geranyl stearate
- Geranyl octadecanoate
- ILBHDXCOZDEXGP-SOYKGTTHSA-N
- (E)-3,7-Dimethylocta-2,6-dien-1-yl stearate
- 2,6-Octadien-1-ol, 3,7-dimethyl-, stearate, (E)-
- Stearic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
- Octadecanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
- Octadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
- Octadecanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
420.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
11.9
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
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
420.396730897 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
420.396730897 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
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
444
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 2012.11.26)
Semi-standard non-polar
2951.1
NIST Number
412616
Library
Main library
Total Peaks
160
m/z Top Peak
69
m/z 2nd Highest
93
m/z 3rd Highest
68
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ILBHDXCOZDEXGP-SOYKGTTHSA-N
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law(E)-3,7-Dimethylocta-2,6-dien-1-yl stearatehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- PubChem
- PATENTSCOPE (WIPO)SID 387614294https://pubchem.ncbi.nlm.nih.gov/substance/387614294
CONTENTS