benzoin
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IUPAC Name - 2-hydroxy-1,2-diphenylethanone
InChI - InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChIKey - ISAOCJYIOMOJEB-UHFFFAOYAO
SMILES - C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
CAS Number : 119-53-9
(EINECS) Number :204-331-3
Beilstein Number :0391839
FEMA Number :2132
COE Number :162
Molar Refractivity :62.30 ± 0.3 cm3 (est)
Parachor :479.9 ± 4.0 cm3 (est)
Index of Refraction :1.609 ± 0.02 (est)
Surface Tension :50.6 ± 3.0 dyne/cm (est)
Density :1.179 ± 0.06 g/cm3 (est)
Polarizability :24.70 ± 0.5 10-24cm3 (est)
XlogP : 2.40 (est)
XlogP3 : 2.10 (est)
Molecular Weight : 212.2438800 (IUPAC) (PT) (112)
Formula :C14 H12 O2
NMR Predictor :Predict
 
 
IUPAC Name - (2R)-2-hydroxy-1,2-di(phenyl)ethanone
InChI - InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1
InChIKey - ISAOCJYIOMOJEB-CYBMUJFWBM
SMILES - C1=CC=C(C=C1)[C@H](C(=O)C2=CC=CC=C2)O
CAS Number : 5928-66-5
Molar Refractivity :62.30 ± 0.3 cm3 (est)
Parachor :479.9 ± 4.0 cm3 (est)
Index of Refraction :1.609 ± 0.02 (est)
Surface Tension :50.6 ± 3.0 dyne/cm (est)
Density :1.179 ± 0.06 g/cm3 (est)
Polarizability :24.70 ± 0.5 10-24cm3 (est)
XlogP : 2.40 (est)
Molecular Weight : 212.2438800 (IUPAC) (PT) (112)
Formula :C14 H12 O2
NMR Predictor :Predict
 
 
IUPAC Name - (2S)-2-hydroxy-1,2-di(phenyl)ethanone
InChI - InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1
InChIKey - ISAOCJYIOMOJEB-ZDUSSCGKBR
SMILES - C1=CC=C(C=C1)[C@@H](C(=O)C2=CC=CC=C2)O
CAS Number : 5928-67-6
Molar Refractivity :62.30 ± 0.3 cm3 (est)
Parachor :479.9 ± 4.0 cm3 (est)
Index of Refraction :1.609 ± 0.02 (est)
Surface Tension :50.6 ± 3.0 dyne/cm (est)
Density :1.179 ± 0.06 g/cm3 (est)
Polarizability :24.70 ± 0.5 10-24cm3 (est)
XlogP : 2.40 (est)
Molecular Weight : 212.2438800 (IUPAC) (PT) (112)
Formula :C14 H12 O2
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Benzoin.
Fl@vouring Number : 07.028
FDA Mainterm : BENZOIN.
FDA Regulation. :FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.


FDA PART 73 -- LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION
Subpart A--Foods
Sec. 73.100 Cochineal extract; carmine.
Suppliers :
Nanjing :Benzoin
orders in chinese.
Penta :benzoin
Pfaltz & Bauer :Benzoin
SAFC Global® :Benzoin
≥98%, Kosher
Odor:  medicinal; vanilla
TCI AMERICA :Benzoin
>98.0%(GC)
Organoleptics :
Odor Type :vanilla
Odor Strength :medium ,
recommend smelling in a 10.00 % solution or less
Odor Description:
at 10.00 % in dipropylene glycol.  		vanilla medical
Properties :
Appearence :pale yellow crystalline monoclinic prisms
Assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
Melting Point : 136.00 to 138.00 °C. @ 760.00 mm Hg
Melting Point : 132.00 to 137.00 °C. @ 760.00 mm Hg
Boiling Point : 194.00 °C. @ 12.00 mm Hg
Boiling Point : 344.00 °C. @ 760.00 mm Hg
Flash Point :not determined
logP (o/w) : 2.13
Safety :
Most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) : 
  Oral-Rat    10000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 11, Pg. 871, 1973.

Oral-Mouse    >3000.00  mg/kg
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 359, 1984.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  8870.00  mg/kg
Food and Cosmetics Toxicology. Vol. 11, Pg. 871, 1973.

Inhalation Toxicity(LC50) : 
  Not determined
 
Safety in Use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :6.20 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :21.00 (μg/capita/day)
 
Recommendation for benzoin fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
Recommendation for benzoin flavor usage levels up to :
  5.0000 ppm in the flavor.
Safety References :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
IUCLID :view
NIOSH International Chemical Safety Cards :search
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Carcinogenic Potency Database :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
2-hydroxy-1,2-diphenylethanone
BioActivity Analysis :73794
dtp/nci :8082
(EINECS) Number :204-331-3
Chemidplus :000119539
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :119-53-9
RTECS :119-53-9
 
 
 
(2R)-2-hydroxy-1,2-di(phenyl)ethanone
Chemidplus :5928-66-5
EPA Substance Registry Services :5928-66-5
 
 
 
(2S)-2-hydroxy-1,2-di(phenyl)ethanone
Chemidplus :5928-67-6
EPA Substance Registry Services :5928-67-6
References :
 
2-hydroxy-1,2-diphenylethanone
NIST Chemistry WebBook :360374915
Pubchem :151548
 
(2R)-2-hydroxy-1,2-di(phenyl)ethanone
NIST Chemistry WebBook :5928665
Pubchem :5928-66-5
 
(2S)-2-hydroxy-1,2-di(phenyl)ethanone
NIST Chemistry WebBook :5928676
Pubchem :5928-67-6
Cosmetics :
Cosmetic Uses : perfuming agents
Other :
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
Export Tariff Code :2914.49
FMA :listed
RIFM :listed
Synonyms :
 benzoyl phenyl carbinol
 bitter almond oil camphor
(±)-2-hydroxy-1,2-diphenyl ethan-1-one
(1)-2-hydroxy-1,2-diphenyl ethan-1-one
2-hydroxy-1,2-diphenylethanone
2-hydroxy-2-phenyl acetophenone
alpha-hydroxy-alpha-phenyl acetophenone
alpha-hydroxybenzyl phenyl ketone
 phenyl benzoyl carbinol
Soluble in :
 acetone
 alcohol
 water, 300 mg/L @ 25C (est)
Insoluble in :
 water
Potential Blenders :    note
para-acetanisoleFL/FR
 acetovanilloneFL/FR
ortho-anisaldehydeFL/FR
para-anisyl acetateFL/FR
para-anisyl formateFL/FR
 benzoin absolute siamFL/FR
 benzoin absolute sumatraFL/FR
 benzoin resinoid siamFL/FR
 benzoin resinoid siamFL/FR
 benzoin resinoid sumatraFL/FR
1-benzoyl acetoneFL/FR
 coumaneFL/FR
 coumarinFR
para-cresyl laurateFL/FR
 dianthus ethoneFR
2,4-dimethyl benzaldehydeFL/FR
ortho-dimethyl hydroquinoneFL/FR
 divanillinFL
alpha-ethoxy-ortho-cresolFL/FR
 ethyl vanillateFL/FR
 ethyl vanillinFL/FR
 ethyl vanillin isobutyrateFL/FR
 ethyl vanillin propylene glycol acetalFL/FR
 furfural acetoneFL
 glucoethyl vanillinFL
ortho-guaiacolFL/FR
 guaiacyl acetateFL/FR
 heliotropinFL/FR
 heliotropyl alcoholFL/FR
 menthoxypropane diolFL/FR
(E)-para-methoxycinnamaldehydeFL/FR
para-methoxycinnamaldehydeFL/FR
4-methoxysalicylaldehydeFL
6-methyl coumarinFL
4-methyl guaiacolFL/FR
 methyl vanillateFL/FR
 peru balsam oilFL/FR
 peru balsam resinoidFL/FR
 powdery ketoneFL
 propenyl guaetholFL/FR
 vanilla absolute 100%FL/FR
 vanilla carboxylateFL/FR
 vanilla cresolFR
 vanilla oleoresin baliFL/FR
 vanilla resinoidFL/FR
 vanillic acidFL/FR
 vanillinFL/FR
 vanillin 1,2-butylene glycol acetal (erythro and threo)FL/FR
 vanillin menthoxypropane diol acetalFL/FR
 vanillin propylene glycol acetalFL/FR
 vanillyl acetateFL/FR
 vanillyl alcoholFL/FR
 vanillyl butyl etherFL/FR
 vanillyl ethyl etherFL/FR
 vanillyl isobutyrateFL/FR
 vanillylidene acetoneFL/FR
 veratraldehydeFL/FR
 zingeroneFL/FR
Potential Uses :
 vanillaFL
Natural Occurrence in :    note
 not found in nature  


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