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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 17:39:20 UTC

Update Date

2023-02-21 17:19:43 UTC

HMDB ID

HMDB0030839

Secondary Accession Numbers

HMDB30839

Metabolite Identification

Common Name

(Z)-4-(1-Propenyl)phenol

Description

(Z)-4-(1-Propenyl)phenol, also known as 4'-monomethylamentoflavone, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on (Z)-4-(1-Propenyl)phenol.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4',5,5'',7,7''-Pentahydroxy-4'''-methoxy-3''',8-biflavone	HMDB
4'-Monomethylamentoflavone	HMDB

Chemical Formula

C₉H₁₀O

Average Molecular Weight

134.1751

Monoisotopic Molecular Weight

134.073164942

IUPAC Name

4-[(1Z)-prop-1-en-1-yl]phenol

Traditional Name

4-[(1Z)-prop-1-en-1-yl]phenol

CAS Registry Number

85960-81-2

SMILES

C\C=C/C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2-

InChI Key

UMFCIIBZHQXRCJ-IHWYPQMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030839)
Cell membrane (HMDB: HMDB0030839)

Source

Endogenous

Endogenous (HMDB: HMDB0030839)

Exogenous

Food

Food (HMDB: HMDB0030839)

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	79.00 to 80.00 °C. @ 2.30 mm Hg	The Good Scents Company Information System
Water Solubility	1295 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.123 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-5.9	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	1	ChemAxon
Refractivity	43.4 m³·mol⁻¹	ChemAxon
Polarizability	15.15 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]+	131.47	31661259
DarkChem	[M-H]-	127.627	31661259
DeepCCS	[M+H]+	131.994	30932474
DeepCCS	[M-H]-	128.264	30932474
DeepCCS	[M-2H]-	165.883	30932474
DeepCCS	[M+Na]+	141.422	30932474
AllCCS	[M+H]+	126.0	32859911
AllCCS	[M+H-H2O]+	121.2	32859911
AllCCS	[M+NH4]+	130.4	32859911
AllCCS	[M+Na]+	131.7	32859911
AllCCS	[M-H]-	126.3	32859911
AllCCS	[M+Na-2H]-	127.9	32859911
AllCCS	[M+HCOO]-	129.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-4-(1-Propenyl)phenol	C\C=C/C1=CC=C(O)C=C1	2248.8	Standard polar	33892256
(Z)-4-(1-Propenyl)phenol	C\C=C/C1=CC=C(O)C=C1	1291.7	Standard non polar	33892256
(Z)-4-(1-Propenyl)phenol	C\C=C/C1=CC=C(O)C=C1	1294.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-4-(1-Propenyl)phenol,1TMS,isomer #1	C/C=C\C1=CC=C(O[Si](C)(C)C)C=C1	1422.2	Semi standard non polar	33892256
(Z)-4-(1-Propenyl)phenol,1TBDMS,isomer #1	C/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1654.5	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 - (Z)-4-(1-Propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-2900000000-c0fe69547f34dd4418d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-4-(1-Propenyl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-059x-4910000000-47c527b40e6e7bc5eb21	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-4-(1-Propenyl)phenol 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 - (Z)-4-(1-Propenyl)phenol 10V, Positive-QTOF	splash10-000i-0900000000-bc824fa8072737f97f8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Positive-QTOF	splash10-000i-3900000000-b46d0642694520fe184e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Positive-QTOF	splash10-014l-9300000000-5b73529e3d97b8971f1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 10V, Negative-QTOF	splash10-001i-0900000000-617b61173e6f36fe521e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Negative-QTOF	splash10-001i-0900000000-ef6a79cf8ce122a28948	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Negative-QTOF	splash10-0kuu-5900000000-21b12dc70757180f586c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 10V, Positive-QTOF	splash10-000i-0900000000-ac7fb5c6bc64620ffed2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Positive-QTOF	splash10-0570-9700000000-cdc5fc387240383427bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Positive-QTOF	splash10-004i-9000000000-00b5afa0d766e26182e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 10V, Negative-QTOF	splash10-001i-0900000000-b646282963ddd573b4f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Negative-QTOF	splash10-001i-0900000000-9e43058c1491f3174905	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Negative-QTOF	splash10-02t9-9300000000-3fb8aa3980995d68c07f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB002795

KNApSAcK ID

Not Available

Chemspider ID

16738740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5791138

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1581851

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 (Z)-4-(1-Propenyl)phenol (HMDB0030839)

MOL for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

3D MOL for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

3D SDF for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

3D-SDF for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

PDB for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

3D PDB for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

SMILES for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

INCHI for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

Structure for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

3D Structure for HMDB0030839 ((Z)-4-(1-Propenyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra