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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:28 UTC

Update Date

2023-02-21 17:21:02 UTC

HMDB ID

HMDB0031627

Secondary Accession Numbers

HMDB31627

Metabolite Identification

Common Name

1-Phenyl-1-propanol

Description

1-Phenyl-1-propanol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Phenyl-1-propanol is a sweet, balsam, and floral tasting compound. Based on a literature review a significant number of articles have been published on 1-Phenyl-1-propanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Ethylbenzyl alcohol	MeSH
a-Ethylbenzenemethanol, 9ci	HMDB
a-Ethylbenzyl alcohol	HMDB
a-Hydroxypropylbenzene	HMDB
Ejibil	HMDB
Ethylphenylcarbinol	HMDB
Felicur	HMDB
FEMA 2884	HMDB
Livonal	HMDB
Other proprietary names	HMDB
Phenycholon	HMDB
SH 261	HMDB
1-Phenyl-1-propanol	MeSH

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

1-phenylpropan-1-ol

Traditional Name

1-phenyl-1-propanol

CAS Registry Number

93-54-9

SMILES

CCC(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

InChI Key

DYUQAZSOFZSPHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB31627)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	103.00 °C. @ 14.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.6 g/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	1.919 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.25 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.14	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.82 m³·mol⁻¹	ChemAxon
Polarizability	15.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.211	31661259
DarkChem	[M-H]-	126.224	31661259
DeepCCS	[M+H]+	129.946	30932474
DeepCCS	[M-H]-	126.291	30932474
DeepCCS	[M-2H]-	163.709	30932474
DeepCCS	[M+Na]+	138.902	30932474
AllCCS	[M+H]+	129.3	32859911
AllCCS	[M+H-H2O]+	124.6	32859911
AllCCS	[M+NH4]+	133.7	32859911
AllCCS	[M+Na]+	135.0	32859911
AllCCS	[M-H]-	130.7	32859911
AllCCS	[M+Na-2H]-	132.4	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1-propanol	CCC(O)C1=CC=CC=C1	1882.0	Standard polar	33892256
1-Phenyl-1-propanol	CCC(O)C1=CC=CC=C1	1139.9	Standard non polar	33892256
1-Phenyl-1-propanol	CCC(O)C1=CC=CC=C1	1169.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1-propanol,1TMS,isomer #1	CCC(O[Si](C)(C)C)C1=CC=CC=C1	1220.6	Semi standard non polar	33892256
1-Phenyl-1-propanol,1TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	1428.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9600000000-e5e8f21c2cbdab274a98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1-propanol GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9800000000-9c2dc2c965faf7626928	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 10V, Positive-QTOF	splash10-014r-0900000000-5b68768cf41e68e8b49f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Positive-QTOF	splash10-014r-3900000000-825ff1c57bbf8e0fe8a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Positive-QTOF	splash10-00mo-9300000000-9c9fec39f403821f1562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 10V, Negative-QTOF	splash10-000i-0900000000-c34ce11160ac3f5912e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Negative-QTOF	splash10-000i-2900000000-9df0cf2204dbe6176d1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Negative-QTOF	splash10-004i-9300000000-601120ccc49a056d6b73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 10V, Positive-QTOF	splash10-00kf-9700000000-abdf1bfbc5406d2e1fad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Positive-QTOF	splash10-0006-9000000000-cf421bb60d51f4a453a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Positive-QTOF	splash10-004l-9000000000-3b3678feedcc51a4fb4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 10V, Negative-QTOF	splash10-000i-0900000000-94a0103053c1314e4c1f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Negative-QTOF	splash10-0550-8900000000-43247a698fc443d997e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Negative-QTOF	splash10-004i-9000000000-80ad1babe4e18095c646	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008267

KNApSAcK ID

Not Available

Chemspider ID

21105989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Phenyl-1-propanol (HMDB0031627)

MOL for HMDB0031627 (1-Phenyl-1-propanol)

3D MOL for HMDB0031627 (1-Phenyl-1-propanol)

3D SDF for HMDB0031627 (1-Phenyl-1-propanol)

3D-SDF for HMDB0031627 (1-Phenyl-1-propanol)

PDB for HMDB0031627 (1-Phenyl-1-propanol)

3D PDB for HMDB0031627 (1-Phenyl-1-propanol)

SMILES for HMDB0031627 (1-Phenyl-1-propanol)

INCHI for HMDB0031627 (1-Phenyl-1-propanol)

Structure for HMDB0031627 (1-Phenyl-1-propanol)

3D Structure for HMDB0031627 (1-Phenyl-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra