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
jecfa number :836
fl. number :07.028
molar refractivity :62.30 ± 0.3 cm3
parachor :479.9 ± 4.0 cm3
index of refraction :1.609 ± 0.02
surface tension :50.6 ± 3.0 dyne/cm
density :1.179 ± 0.06 g/cm3
polarizability :24.70 ± 0.5 10-24cm3
XlogP : 2.40
XlogP3 : 2.10
molecular weight : 212.2438800 (IUPAC)
formula :C14 H12 O2
BioActivity Analysis :73794
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
parachor :479.9 ± 4.0 cm3
index of refraction :1.609 ± 0.02
surface tension :50.6 ± 3.0 dyne/cm
density :1.179 ± 0.06 g/cm3
polarizability :24.70 ± 0.5 10-24cm3
XlogP : 2.40
molecular weight : 212.2438800 (IUPAC)
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
parachor :479.9 ± 4.0 cm3
index of refraction :1.609 ± 0.02
surface tension :50.6 ± 3.0 dyne/cm
density :1.179 ± 0.06 g/cm3
polarizability :24.70 ± 0.5 10-24cm3
XlogP : 2.40
molecular weight : 212.2438800 (IUPAC)
formula :C14 H12 O2
NMR Predictor :Predict
 
 
export tariff code :2914.49
fda reg :172.515
73.100
Suppliers :
Nanjing :Benzoin
Penta :benzoin
Pfaltz & Bauer :Benzoin
Sigma-Aldrich-SAFC :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 :
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 usage levels up to :
 not for fragrance use.
recommendation for benzoin 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
(EINECS) number :204-331-3
RTECS :119-53-9
chemidplus :000119539
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :119-53-9
dtp/nci :8082
 
 
 (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
fl. number :07.028
jecfa number :836
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
synonyms :
 benzoyl phenyl carbinol
 bitter almond oil camphor
(1)-2-hydroxy-1,2-diphenyl ethan-1-one
(±)-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
insoluble in :
 water
(odor and/or flavor) blends with :
 acetanisole
 acetovanillone
ortho-anisaldehyde
para-anisyl acetate
para-anisyl formate
 benzoin absolute siam
 benzoin absolute sumatra
 benzoin resinoid
 benzoin resinoid siam
 benzoin resinoid sumatra
1-benzoyl acetone
 coumane
 coumarin
para-cresyl laurate
 dianthus ethone
1,2-dimethoxybenzene
2,4-dimethyl benzaldehyde
 divanillin
alpha-ethoxy-ortho-cresol
 ethyl vanillate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
 furfural acetone
 glucoethyl vanillin
 guaiacol
 guaiacyl acetate
 heliotropin
 heliotropyl alcohol
 menthoxypropane diol
(E)-para-methoxycinnamaldehyde
para-methoxycinnamaldehyde
4-methoxysalicylaldehyde
6-methyl coumarin
4-methyl guaiacol
 methyl vanillate
 peru balsam oil
 peru balsam resinoid
 powdery ketone
 propenyl guaethol
 vanilla absolute
 vanilla carboxylate
 vanilla cresol
 vanilla oleoresin
 vanilla resinoid
 vanillic acid
 vanillin
 vanillin 1,2-butylene glycol acetal (erythro and threo)
 vanillin menthoxypropane diol acetal
 vanillin propylene glycol acetal
 vanillyl acetate
 vanillyl alcohol
 vanillyl butyl ether
 vanillyl ethyl ether
 vanillyl isobutyrate
 vanillylidene acetone
 veratraldehyde
 zingerone
(odor and/or flavor) used in :
 vanilla
natural occurrence in :
not found in nature



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