ContaminantDB: BENZOIN, RESIN (STYRAX SPP.)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:14 UTC

Update Date

2016-11-09 01:09:25 UTC

Accession Number

CHEM004818

Identification

Common Name

BENZOIN, RESIN (STYRAX SPP.)

Class

Small Molecule

Description

A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-1,2-diphenylethanone	ChEBI
2-Hydroxy-2-phenylacetophenone	ChEBI
alpha-Hydroxy-alpha-phenylacetophenone	ChEBI
alpha-Hydroxybenzyl phenyl ketone	ChEBI
Benzoylphenylcarbinol	ChEBI
Hydroxy-2-phenyl acetophenone	ChEBI
PHCH(OH)COPH	ChEBI
PHCOCH(OH)PH	ChEBI
Phenyl-alpha-hydroxybenzyl ketone	ChEBI
Phenylbenzoyl carbinol	ChEBI
Benzoin tincture	Kegg
a-Hydroxy-a-phenylacetophenone	Generator
Α-hydroxy-α-phenylacetophenone	Generator
a-Hydroxybenzyl phenyl ketone	Generator
Α-hydroxybenzyl phenyl ketone	Generator
Phenyl-a-hydroxybenzyl ketone	Generator
Phenyl-α-hydroxybenzyl ketone	Generator
(+-)-Benzoin	HMDB
(RS)-Benzoin	HMDB
2-Hydroxy-1,2-diphenylethanone, 9ci	HMDB
2-Hydroxy-2-phenyl-acetophenone	HMDB
alpha -Hydroxy-alpha -phenylacetophenone	HMDB
alpha -Hydroxybenzyl phenyl ketone	HMDB
alpha-Hydroxy-a-phenylacetophenone	HMDB
DL-Benzoin	HMDB
FEMA 2132	HMDB
Phenyl-alpha -hydroxybenzyl ketone	HMDB
2 Hydroxy 1,2 diphenylethanone	MeSH, HMDB

Chemical Formula

C₁₄H₁₂O₂

Average Molecular Mass

212.244 g/mol

Monoisotopic Mass

212.084 g/mol

CAS Registry Number

9000-05-9

IUPAC Name

2-hydroxy-1,2-diphenylethan-1-one

Traditional Name

(+-)-benzoin

SMILES

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

InChI Identifier

InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

InChI Key

ISAOCJYIOMOJEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Benzoins

Direct Parent

Benzoins

Alternative Parents

Substituents

Benzoin
Alkyl-phenylketone
Phenylketone
Benzoyl
Aryl ketone
Aryl alkyl ketone
Acyloin
Monocyclic benzene moiety
Benzenoid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoins (CHEBI:17682 )
benzoin (CPD-13933 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.65	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.52 m³·mol⁻¹	ChemAxon
Polarizability	22.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-0900000000-b0ec63ecab48679dd41a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-2f572dbc9a49f3d86fa6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-1900000000-96773244d2cba7c024ae	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004i-2900000000-ccb5c52e6567e1dffec5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-0900000000-b0ec63ecab48679dd41a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-2f572dbc9a49f3d86fa6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-1900000000-96773244d2cba7c024ae	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004i-2900000000-ccb5c52e6567e1dffec5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9700000000-3ab384278f601cbb4d82	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-2900000000-f886e6349d6422a39a61	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000t-0900000000-6b3b67a4498bb2a50054	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001l-0900000000-ba590db9702956fdbc3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-fc735cf5fddde6b60086	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2490000000-eb9e411954a5de3f1a0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-d5c6991bbc2cf99c65b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-89224fddc3ce5308d90e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-9460000000-e11b0307b20c79addc26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-73522cae58969d047bcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-3436b87f373d7fbcaf9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-2690000000-7841a53d5c52aa8e2247	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9210000000-b4f68180f59549edc6b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0910000000-b9f20bd0c9109085d014	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-685098f82765483815ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9100000000-e63c1029ad6ef144ad45	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a6r-8900000000-6d617b005827df08dce0	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum