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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:42 UTC

Update Date

2023-02-21 17:22:27 UTC

HMDB ID

HMDB0032599

Secondary Accession Numbers

HMDB32599

Metabolite Identification

Common Name

3-(4-Hydroxyphenyl)-1-propanol

Description

3-(4-Hydroxyphenyl)-1-propanol, also known as 4-(3-hydroxypropyl)phenol or 4-hydroxy-benzenepropanol, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 3-(4-Hydroxyphenyl)-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
3-(4-Hydroxyphenyl)propan-1-ol	HMDB
3-(p-Hydroxyphenyl)-1-propanol	HMDB
4-(3-Hydroxypropyl)phenol	HMDB
4-g-Hydroxypropylphenol	HMDB
4-Hydroxy-benzenepropanol	HMDB
4-Hydroxybenzenepropanol, 9ci	HMDB
Dihydro-p-coumaroyl alcohol	HMDB
HPP CPD	HMDB
3-(4-Hydroxyphenyl)propanol	HMDB

Chemical Formula

C₉H₁₂O₂

Average Molecular Weight

152.1904

Monoisotopic Molecular Weight

152.083729628

IUPAC Name

4-(3-hydroxypropyl)phenol

Traditional Name

4-(3-hydroxypropyl)phenol

CAS Registry Number

10210-17-0

SMILES

OCCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2

InChI Key

NJCVPQRHRKYSAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032599)
Cytoplasm (HMDB: HMDB0032599)

Source

Endogenous

Endogenous (HMDB: HMDB0032599)

Exogenous

Food

Food (HMDB: HMDB0032599)

Exogenous (HMDB: HMDB0032599)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55 °C	Not Available
Boiling Point	311.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	41040 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.140 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.6 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.64	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.21 m³·mol⁻¹	ChemAxon
Polarizability	16.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.76	31661259
DarkChem	[M-H]-	130.271	31661259
DeepCCS	[M+H]+	133.477	30932474
DeepCCS	[M-H]-	129.646	30932474
DeepCCS	[M-2H]-	167.169	30932474
DeepCCS	[M+Na]+	142.705	30932474
AllCCS	[M+H]+	133.4	32859911
AllCCS	[M+H-H2O]+	128.9	32859911
AllCCS	[M+NH4]+	137.5	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	134.7	32859911
AllCCS	[M+Na-2H]-	136.1	32859911
AllCCS	[M+HCOO]-	137.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.53 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8355 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.45 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1270.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	311.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	162.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	379.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	355.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	785.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	318.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1010.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	424.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	219.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	102.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxyphenyl)-1-propanol	OCCCC1=CC=C(O)C=C1	2804.0	Standard polar	33892256
3-(4-Hydroxyphenyl)-1-propanol	OCCCC1=CC=C(O)C=C1	1571.3	Standard non polar	33892256
3-(4-Hydroxyphenyl)-1-propanol	OCCCC1=CC=C(O)C=C1	1541.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxyphenyl)-1-propanol,1TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O)C=C1	1660.3	Semi standard non polar	33892256
3-(4-Hydroxyphenyl)-1-propanol,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCCO)C=C1	1605.8	Semi standard non polar	33892256
3-(4-Hydroxyphenyl)-1-propanol,2TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C=C1	1674.8	Semi standard non polar	33892256
3-(4-Hydroxyphenyl)-1-propanol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C=C1	1893.8	Semi standard non polar	33892256
3-(4-Hydroxyphenyl)-1-propanol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1	1853.9	Semi standard non polar	33892256
3-(4-Hydroxyphenyl)-1-propanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2140.7	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 - 3-(4-Hydroxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-9b5e83d89dc2a4b95d03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9630000000-60300397c88e862f40d3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenyl)-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 - 3-(4-Hydroxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-0f79-0900000000-6079c53b55bf11c4a4a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-000i-2900000000-53a3b774ebb3e22d89f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-054o-9500000000-6ee2818672185c06f62a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-0udi-0900000000-4e0574d95834a39094c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-0udi-0900000000-36a09433fbf2741b8c5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-0006-9800000000-1d90d1e65ea1c7e730db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-0udi-0900000000-b340830f3d8ca422b1da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-0f89-0900000000-c5b274d6ce7a92fbba5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-00kf-9600000000-275b7866319f3d796726	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-0zg0-0900000000-26624168b81436a6a26f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-0a4i-4900000000-8737cb8e7054d1f5500a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-05r3-9300000000-4f7a28b89a96f1869264	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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+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

FDB010537

KNApSAcK ID

C00053985

Chemspider ID

74410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

82452

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1185961

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 3-(4-Hydroxyphenyl)-1-propanol (HMDB0032599)

MOL for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

3D MOL for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

3D SDF for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

3D-SDF for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

PDB for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

3D PDB for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

SMILES for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

INCHI for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

Structure for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

3D Structure for HMDB0032599 (3-(4-Hydroxyphenyl)-1-propanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra