1-O-Benzoyl-1,3-propanediol
PubChem CID
81378
Structure
Molecular Formula
Synonyms
- 3-hydroxypropyl benzoate
- 6946-99-2
- 1,3-Propanediol, monobenzoate
- 1-O-Benzoyl-1,3-propanediol
- DTXSID80875995
Molecular Weight
180.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
3-hydroxypropyl benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H12O3/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BZISNWGGPWSXTK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)C(=O)OCCCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H12O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
6946-99-2
1-O-benzoyl-1,3-propanediol
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
180.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
180.078644241 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
180.078644241 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
150
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
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 2021.10.14)
Standard non-polar
1534
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BZISNWGGPWSXTK-UHFFFAOYSA-N
- ChemIDplus1-O-Benzoyl-1,3-propanediolhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0006946992ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox1,3-Propanediol, monobenzoatehttps://comptox.epa.gov/dashboard/DTXSID80875995CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzoic acid, 3-hydroxypropyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase1,3-Propanediol, monobenzoatehttps://spectrabase.com/spectrum/HVqVA5BWMTY1,3-Propanediol, monobenzoatehttps://spectrabase.com/spectrum/56qstfOvK9D
- Springer Nature
- The University of Alabama Libraries
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata1,3-Propanediol, monobenzoatehttps://www.wikidata.org/wiki/Q82857492
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html1-O-benzoyl-1,3-propanediolhttps://www.ncbi.nlm.nih.gov/mesh/67059129
- PATENTSCOPE (WIPO)SID 403411450https://pubchem.ncbi.nlm.nih.gov/substance/403411450
CONTENTS