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Compound Summary

General Compound Information

Benzoin

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Description

Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone.

Synonyms

BENZOIN; 119-53-9; 2-Hydroxy-1,2-diphenylethanone; 2-Hydroxy-2-phenylacetophenone; Benzoylphenylcarbinol;

DL-BENZOIN;Ethanone, 2-hydroxy-1,2-diphenyl-;579-44-2;alpha-Hydroxybenzyl phenyl ketone;Phenylbenzoyl carbinol;(+-)-Benzoin;2-hydroxy-1,2-diphenylethan-1-one;alpha-Hydroxy-alpha-phenylacetophenone;Aerozoin;Phenyl-alpha-hydroxybenzyl ketone;desyl alcohol;FEMA No. 2132;NCI-C50011;Acetophenone, 2-hydroxy-2-phenyl-;NSC 8082;Wy 42956;Hydroxy-2-phenyl acetophenone;2-hydroxy-1,2-diphenyl-ethanone;2-hydroxy-1,2-di(phenyl)ethanone;NSC-8082;a-Hydroxybenzyl phenyl ketone;CHEMBL190677;L7J6A1NE81;DTXSID1020144;CHEBI:17682;2-hydroxy-1,2-diphenyl ethanone;Phenyl-.alpha.-hydroxybenzyl ketone;Ketone, .alpha.-hydroxybenzyl phenyl;NCGC00091396-02;.alpha.-Hydroxy-.alpha.-phenylacetophenone;DTXCID10144;CCRIS 75;CAS-119-53-9;(RS)-Benzoin;Benzoin (VAN);HSDB 384;Ketone, alpha-hydroxybenzyl phenyl;EINECS 204-331-3;EINECS 209-441-5;MFCD00004496;Fenyl-alpha-hydroxybenzylketon [Czech];benzoine;BRN 0391839;UNII-L7J6A1NE81;Fenyl-alpha-hydroxybenzylketon;WY-42956;AI3-00851;Benzoin absolute;CCRIS 9123;DL-Benzoin; Desyl alcohol;(+/-)-2-Hydroxy-2-phenylacetophenone;Alpha-hydroxy-a-phenylacetophenone;PhCH(OH)COPh;PhCOCH(OH)Ph;Benzoin, 98%;(+/-)-benzoin;(1)-2-Hydroxy-1,2-diphenylethan-1-one;Benzoin, >=98%;BENZOIN [MI];(.+/-.)-Benzoin;WLN: QYR&VR;SCHEMBL145;EC 204-331-3;Hyperabsolute benzoin, Siam;Benzoin, analytical standard;Oprea1_687165;4-08-00-01279 (Beilstein Handbook Reference);9000-72-0;MLS002152893;a-Hydroxy-a-phenylacetophenone;FEMA No. 2133;2-hydroxy-2-phenyl-acetophenone;BENZOIN, (+/-)-;Fenyl-.alpha.-hydroxybenzylketon;BDBM22728;FEMA 2132;HSDB 1929;NSC8082;alpha -Hydroxybenzyl phenyl ketone;HMS3039I03;Phenyl-alpha -hydroxybenzyl ketone;.alpha.-Hydroxybenzyl phenyl ketone;HY-B1550;Tox21_111126;Tox21_201888;Tox21_302790;STK358785;AKOS000118894;AKOS016038141;Tox21_111126_1;2-Hydroxy-1,2-diphenylethanone, 9CI;Benzoin 100 microg/mL in Acetonitrile;CS-W020562;DB14020;alpha -Hydroxy-alpha -phenylacetophenone;NCGC00091396-01;NCGC00091396-03;NCGC00091396-05;NCGC00256433-01;NCGC00259437-01;AC-11139;Benzoin, Vetec(TM) reagent grade, 98%;BS-14748;SMR001224505;DB-018065;B0079;B0222;Benzoin Zone Refined (number of passes:40);Benzoin, purified by sublimation, >=99.5%;FT-0612530;FT-0626841;FT-0635908;FT-0635909;EN300-18095;C01408;D77908;(+/-)-2-HYDROXY-1,2-DIPHENYLETHANONE;A804309;AE-848/06163047;Ethanone, 2-hydroxy-1,2-diphenyl-, (.+/-.)-;Q426819;SR-01000854680;J-004149;J-509605;SR-01000854680-2;Z57160197;F0001-0307;DL-Benzoin; Desyl alcohol;()-2-Hydroxy-2-phenylacetophenone;Ethanone, 2-hydroxy-1,2-diphenyl-, mixt. with aloe, storax and Tolu Balsam, tincture;

FlavorDB ID

7 PUBCHEM ID

Molecular Weight

212.24 Molecular Formula

C14H12O2

Openeye Can Smiles

C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

IUPAC Inchikey

ISAOCJYIOMOJEB-UHFFFAOYSA-N

Network

Similarity

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database
Oral LD50 in rat is 10,000 mg/kg and dermal LD50 in rabbit is 8870 mg/kg [MSDS].
Source: DrugBank or Hazardous Substances Data Bank (HSDB)

Food Additive Safety (OFAS)
BENZOIN is used for FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.

EFSA's chemical Hazards Database : OpenFoodTox
This compound is found in OpenFoodTox with the name: Benzoin

Reference point : Defined point on an experimental dose–response relationship for the critical effect. This term is synonymous to Point of departure (USA). Reference points include the lowest or no observed adverse effect level (LOAEL/NOAEL) or benchmark dose lower confidence limit (BDML), used to derive a reference value or Margin of Exposure in human and animal health risk assessment. In the ecological area, these include lethal dose (LD50), effect concentration (EC5/ECx), no (adverse) effect concentration/dose (NOEC/NOAEC/NOAED), no (adverse) effect level (NEL/NOAEL), hazard concentration (HC5/HCx) derived from a Species Sensitivity Distributions (SSD) for the ecosystem (EFSA Scientific Committee,2018). Citation: DOI 10.5281/zenodo.4740174

Reference point information of this compound is not available!

Reference Value

Reference Value : The estimated maximum dose (on a body mass basis) or the concentration of an agent to which an individual may be exposed over a specified period without appreciable risk. Reference values are established by applying an uncertainty factor to the reference point. Examples of reference values in human health include acceptable daily intake (ADI) for food and feed additives, and pesticides, tolerable upper intake levels (UL) for vitamins and minerals, and tolerable daily intake (TDI) for contaminants and food contact materials. For acute effects and operators, the acute reference dose (ARfD) and the acceptable operator exposure level (AOEL). In animal health and the ecological area, these include safe feed concentrations and the Predicted no effect concentration (PNEC) respectively (EFSA Scientific Committee, 2018). Citation: DOI 10.5281/zenodo.4740174

OUTPUT ID	ASSESSMENT	QUALIFIER	VALUE	UNIT	POPULATION
2287	TTC Cramer Class III	=	1.5	µg/kg bw/day	Consumers

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA AFC	2008	2287	Negative

EFSA Outputs

Output ID	Title	DOI	Published
2287	Flavouring Group Evaluation 69, (FGE.69): Consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting) structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16 (2006). Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food	doi:10.2903/j.efsa.2008.869	10Nov2008

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
TAS2R10	details	Activated
TAS2R14	details	Activated

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive
Experimental LCMS	view	LCMS_Positive	positive
Experimental LCMS	view	LCMS_Negative	negative

Content

Compound Summary

Benzoin

Description

Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone.

Synonyms

BENZOIN; 119-53-9; 2-Hydroxy-1,2-diphenylethanone; 2-Hydroxy-2-phenylacetophenone; Benzoylphenylcarbinol;

FlavorDB ID

7

PUBCHEM ID

8400

Molecular Weight

212.24

Molecular Formula

C14H12O2

Openeye Can Smiles

C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

IUPAC Inchikey

ISAOCJYIOMOJEB-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Content

Compound Summary

Benzoin

Description

Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone.

Synonyms

BENZOIN; 119-53-9; 2-Hydroxy-1,2-diphenylethanone; 2-Hydroxy-2-phenylacetophenone; Benzoylphenylcarbinol;

FlavorDB ID

7

PUBCHEM ID

8400

Molecular Weight

212.24

Molecular Formula

C14H12O2

Openeye Can Smiles

C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

IUPAC Inchikey

ISAOCJYIOMOJEB-UHFFFAOYSA-N

Network

Shown in network

Similarity

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OpenFoodTox: component Benzoin

Reference Details

Reference Details

GC-MS Spectrum

GC-MS Spectrum

GC-MS Spectrum