(r)-Citronellyl propionate
PubChem CID
38989039
Structure
Molecular Formula
Synonyms
- (r)-citronellyl propionate
- DTXSID501251146
- 6-Octen-1-ol, 3,7-dimethyl-, propanoate, (R)-
Molecular Weight
212.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-05-29
- Modify:2024-12-14
Description
(R)-3,7-Dimethyl-6-octen-1-ol propionate has been reported in Pinus heldreichii with data available.
Chemical Structure Depiction
[(3R)-3,7-dimethyloct-6-enyl] propanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
POPNTVRHTZDEBW-GFCCVEGCSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC(=O)OCC[C@H](C)CCC=C(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C13H24O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
212.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.2
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
212.177630004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
212.177630004 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
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
203
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
1
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
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/6-Octen-1-ol, 3,7-dimethyl-, propanoate, (R)-https://commonchemistry.cas.org/detail?cas_rn=94086-40-5
- EPA DSSTox6-Octen-1-ol, 3,7-dimethyl-, propanoate, (R)-https://comptox.epa.gov/dashboard/DTXSID501251146
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice(+)-3,7-dimethyloct-6-enyl propionatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.092.529
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(R)-3,7-Dimethyl-6-octen-1-ol propionatehttps://www.wikidata.org/wiki/Q105212588LOTUS Treehttps://lotus.naturalproducts.net/
- Springer Nature
- Wikidata(3R)-3,7-dimethyloct-6-en-1-yl propanoatehttps://www.wikidata.org/wiki/Q105212588
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS