3-Pentadecanol
PubChem CID
547707
Structure
Molecular Formula
Synonyms
- 3-Pentadecanol
- 3-hydroxypentadecane
- pentadeca-3-ol
- 53346-71-7
- DTXSID70338221
Molecular Weight
228.41 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Description
Pentadecan-3-ol is a secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 3. It is a pentadecanol and a secondary fatty alcohol.
Chemical Structure Depiction
pentadecan-3-ol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C15H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h15-16H,3-14H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WVZVEGVDRAOXNT-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCC(CC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H32O
Computed by PubChem 2.1 (PubChem release 2019.06.18)
53346-71-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
228.41 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
6.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
228.245315640 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
228.245315640 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
123
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)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
SHIMADZU QP-1000
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
59 99.99
41 61.40
43 50.70
55 39.60
57 36.20
License
CC BY-NC-SA
NIST Number
215209
Library
Main library
Total Peaks
38
m/z Top Peak
59
m/z 2nd Highest
41
m/z 3rd Highest
55
Thumbnail
Accession ID
Authors
SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
Instrument
SHIMADZU QP-1000
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks
59 999
41 614
43 507
55 396
57 362
License
CC BY-NC-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
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=WVZVEGVDRAOXNT-UHFFFAOYSA-N
- ChEBIPentadecan-3-olhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:197380
- EPA DSSTox3-Pentadecanolhttps://comptox.epa.gov/dashboard/DTXSID70338221CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law3-Pentadecanolhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase3-Pentadecanolhttps://spectrabase.com/spectrum/1tjBn3K9ahO3-Pentadecanolhttps://spectrabase.com/spectrum/5ZCLkTEIXcL
- Springer Nature
- Wikidata3-Pentadecanolhttps://www.wikidata.org/wiki/Q82106490
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388326150https://pubchem.ncbi.nlm.nih.gov/substance/388326150
CONTENTS