Jump To Section:

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 22:58:26 UTC

Update Date

2023-02-21 17:25:58 UTC

HMDB ID

HMDB0037715

Secondary Accession Numbers

HMDB37715

Metabolite Identification

Common Name

1-Phenylethyl formate

Description

1-Phenylethyl formate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl formate is a floral, gardenia, and green tasting compound. Based on a literature review very few articles have been published on 1-Phenylethyl formate.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenylethyl formic acid	Generator
a-Methylbenzyl formate	HMDB
alpha-Methylbenzyl formate	HMDB
Benzenemethanol, alpha-methyl-, formate	HMDB
Benzyl alcohol, alpha-methyl-, formate	HMDB
FEMA 2688	HMDB
Styralyl formate	HMDB

Chemical Formula

C₉H₁₀O₂

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

IUPAC Name

1-phenylethyl formate

Traditional Name

1-phenylethyl formate

CAS Registry Number

7775-38-4

SMILES

CC(OC=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3

InChI Key

RUDZCBJWUDOPTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0037715)
Cytoplasm (HMDB: HMDB0037715)

Source

Exogenous

Exogenous (HMDB: HMDB0037715)

Food

Food (HMDB: HMDB0037715)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037715)

Biological role

Nutrient (HMDB: HMDB0037715)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.01	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.95 m³·mol⁻¹	ChemAxon
Polarizability	15.67 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]+	131.629	31661259
DarkChem	[M-H]-	128.427	31661259
DeepCCS	[M+H]+	129.362	30932474
DeepCCS	[M-H]-	125.719	30932474
DeepCCS	[M-2H]-	163.013	30932474
DeepCCS	[M+Na]+	138.456	30932474
AllCCS	[M+H]+	132.2	32859911
AllCCS	[M+H-H2O]+	127.6	32859911
AllCCS	[M+NH4]+	136.4	32859911
AllCCS	[M+Na]+	137.7	32859911
AllCCS	[M-H]-	131.7	32859911
AllCCS	[M+Na-2H]-	133.0	32859911
AllCCS	[M+HCOO]-	134.6	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.	5.68 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9384 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.65 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1880.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	447.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	278.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	481.1 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	598.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1065.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	401.9 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	1189.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	293.1 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	32.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenylethyl formate	CC(OC=O)C1=CC=CC=C1	1739.8	Standard polar	33892256
1-Phenylethyl formate	CC(OC=O)C1=CC=CC=C1	1108.8	Standard non polar	33892256
1-Phenylethyl formate	CC(OC=O)C1=CC=CC=C1	1189.3	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-Phenylethyl formate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-7900000000-15da38d960c8a9ccb7e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylethyl formate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylethyl formate 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-Phenylethyl formate 10V, Positive-QTOF	splash10-0udi-0900000000-2b02d509333dc8e3d218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Positive-QTOF	splash10-0pb9-1900000000-842bbb3c9c34693d9175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Positive-QTOF	splash10-0pdi-8900000000-02f18c95438ba223cfb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 10V, Negative-QTOF	splash10-0002-0900000000-ac056fe0e3a25e137541	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Negative-QTOF	splash10-0002-2900000000-6f9783b9f8950b66aad3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Negative-QTOF	splash10-004i-9200000000-6270c666365d438b3092	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 10V, Negative-QTOF	splash10-0kbf-9600000000-818cef3074e6ad4d4059	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Negative-QTOF	splash10-002f-9300000000-de2ac0405392f06e9c0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Negative-QTOF	splash10-0006-9000000000-2cb17c52ccf92c26ad0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 10V, Positive-QTOF	splash10-0a4i-0900000000-fc3a384445f310f94b3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Positive-QTOF	splash10-0a4i-3900000000-7dc2a42b2ce246bbe268	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Positive-QTOF	splash10-056r-9600000000-c1b91d39eea9ffca6580	2021-09-22	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

FDB016844

KNApSAcK ID

Not Available

Chemspider ID

307171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

346286

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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-Phenylethyl formate (HMDB0037715)

MOL for HMDB0037715 (1-Phenylethyl formate)

3D MOL for HMDB0037715 (1-Phenylethyl formate)

3D SDF for HMDB0037715 (1-Phenylethyl formate)

3D-SDF for HMDB0037715 (1-Phenylethyl formate)

PDB for HMDB0037715 (1-Phenylethyl formate)

3D PDB for HMDB0037715 (1-Phenylethyl formate)

SMILES for HMDB0037715 (1-Phenylethyl formate)

INCHI for HMDB0037715 (1-Phenylethyl formate)

Structure for HMDB0037715 (1-Phenylethyl formate)

3D Structure for HMDB0037715 (1-Phenylethyl formate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra