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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:56 UTC
Update Date2023-02-21 17:25:08 UTC
HMDB IDHMDB0036170
Secondary Accession Numbers
  • HMDB36170
Metabolite Identification
Common Name2-Benzylidene-1-heptanol
Description2-Benzylidene-1-heptanol, also known as 2-pentylcinnamic alcohol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 2-Benzylidene-1-heptanol is an alcohol, floral, and jasmine tasting compound. Based on a literature review very few articles have been published on 2-Benzylidene-1-heptanol.
Structure
Data?1677000308
Synonyms
ValueSource
2-Pentylcinnamic alcoholMeSH
alpha-Amylcinnamic alcoholMeSH
(2E)-2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-(Phenylmethylene)-1-heptanolHMDB
2-(Phenylmethylene)-1-heptanol, 9ciHMDB
2-Amyl-3-phenyl-2-propen-1-olHMDB
2-BenzylideneheptanolHMDB
2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-Pentyl-3-phenylprop-2-en-1-olHMDB
a-Amylcinnamyl alcoholHMDB
a-Pentylcinnamyl alcoholHMDB, Generator
alpha-Amylcinnamyl alcoholHMDB
alpha-Pentylcinnamyl alcoholHMDB
Amyl cinnamic alcoholHMDB
BuxinolHMDB
FEMA 2065HMDB
Α-pentylcinnamyl alcoholGenerator
Chemical FormulaC14H20O
Average Molecular Weight204.308
Monoisotopic Molecular Weight204.151415262
IUPAC Name(2Z)-2-(phenylmethylidene)heptan-1-ol
Traditional Name(2Z)-2-(phenylmethylidene)heptan-1-ol
CAS Registry Number101-85-9
SMILES
CCCCC\C(CO)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-
InChI KeyLIPHCKNQPJXUQF-KAMYIIQDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Fatty alcohol
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point141.00 to 143.00 °C. @ 5.00 mm HgThe Good Scents Company Information System
Water Solubility25.72 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.032 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP4.18ALOGPS
logP3.84ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.88 m³·mol⁻¹ChemAxon
Polarizability25.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.32631661259
DarkChem[M-H]-147.39831661259
DeepCCS[M+H]+155.930932474
DeepCCS[M-H]-152.34630932474
DeepCCS[M-2H]-189.09230932474
DeepCCS[M+Na]+164.77730932474
AllCCS[M+H]+149.132859911
AllCCS[M+H-H2O]+145.132859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-154.932859911
AllCCS[M+Na-2H]-155.732859911
AllCCS[M+HCOO]-156.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Benzylidene-1-heptanolCCCCC\C(CO)=C\C1=CC=CC=C12235.9Standard polar33892256
2-Benzylidene-1-heptanolCCCCC\C(CO)=C\C1=CC=CC=C11691.5Standard non polar33892256
2-Benzylidene-1-heptanolCCCCC\C(CO)=C\C1=CC=CC=C11647.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Benzylidene-1-heptanol,1TMS,isomer #1CCCCC/C(=C/C1=CC=CC=C1)CO[Si](C)(C)C1801.3Semi standard non polar33892256
2-Benzylidene-1-heptanol,1TBDMS,isomer #1CCCCC/C(=C/C1=CC=CC=C1)CO[Si](C)(C)C(C)(C)C2025.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzylidene-1-heptanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9800000000-39c22485f0759841fe2f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzylidene-1-heptanol GC-MS (1 TMS) - 70eV, Positivesplash10-0pic-9230000000-1565902d1fb7f17e8f482017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzylidene-1-heptanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 10V, Positive-QTOFsplash10-0a4r-2960000000-5748d117223bd287ba932016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Positive-QTOFsplash10-052u-7910000000-452746094af9fb064d082016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Positive-QTOFsplash10-052f-9200000000-3658f2428047985a00802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 10V, Negative-QTOFsplash10-0udi-0390000000-44fe74fc19ac0f7c4e0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Negative-QTOFsplash10-0uk9-1950000000-8f23cd43f307455268eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Negative-QTOFsplash10-00dr-8900000000-4835160c0492b35dba7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 10V, Positive-QTOFsplash10-0a4i-3890000000-2a5712ea77ed55cd2f582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Positive-QTOFsplash10-0006-9700000000-82eb507c26121cbcc7962021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Positive-QTOFsplash10-00mo-9500000000-b96c769155989e88764f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 10V, Negative-QTOFsplash10-0udr-1890000000-756eb5461592fa7e4dd62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Negative-QTOFsplash10-0udi-3490000000-8c36b54d6f08625b5cf02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Negative-QTOFsplash10-00kf-7900000000-4e9beea3b9bf8f7825f32021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015024
KNApSAcK IDNot Available
Chemspider ID20122674
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6076971
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .