1-benzoyl acetone
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IUPAC name :1-phenylbutane-1,3-dione
InChI :InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey :CVBUKMMMRLOKQR-UHFFFAOYAW
SMILES :CC(=O)CC(=O)C1=CC=CC=C1
cas number :93-91-4
(EINECS) number :202-286-4
beilstein number :0742413
coe number :11181
fl. number :07.192
molar refractivity :45.57 ± 0.3 cm3
parachor :377.0 ± 4.0 cm3
index of refraction :1.515 ± 0.02
surface tension :38.7 ± 3.0 dyne/cm
density :1.073 ± 0.06 g/cm3
polarizability :18.06 ± 0.5 10-24cm3
XlogP : 1.90
XlogP3 : 1.60
molecular weight : 162.1852000 (IUPAC)
formula :C10 H10 O2
BioActivity Analysis :70412
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Nanjing :Benzoylacetone
orders in chinese.
Penta :benzoyl acetone
Pfaltz & Bauer :1-Benzoylacetone
98%
Sigma-Aldrich-Aldrich :1-Phenyl-1,3-butanedione
99%
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TCI AMERICA :1-Phenyl-1,3-butanedione
>98.0%(GC)
organoleptics :
odor type :balsamic
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 100.00 %.  		acetophenone balsam woody dry opoponax vanilla
Luebke, William tgsc, (1984)
substantivity :44  Hour(s)
properties :
appearence :white crystalline solid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.09000 @ 20.00 °C.
melting point : 57.00 to 60.00 °C. @ 760.00 mm Hg
boiling point : 261.00 to 262.00 °C. @ 760.00 mm Hg
flash point : 206.00  °F.  TCC  ( 96.67 °C. )
logP (o/w) : 0.61
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) : 
  Oral-Rat    >500.00  mg/kg
National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 28

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for 1-benzoyl acetone fragrance usage levels up to :
  0.7000 % in the fragrance concentrate.
safety references :
EPI System :view
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
1-phenylbutane-1,3-dione
(EINECS) number :202-286-4
RTECS :EK3540200 for cas# 93-91-4
chemidplus :000093914
EPA Substance Registry Services :93-91-4
dtp/nci :4015
references :
 
1-phenylbutane-1,3-dione
fl. number :07.192
NIST Chemistry WebBook :4180198736
pubchem :150205
other :
FMA :listed
synonyms :
 acetoacetophenone
2-acetyl acetophenone
alpha-acetyl acetophenone
 acetyl benzoyl methane
1-benzoyl-2-propanone
1-phenyl butane-1,3-dione
1-phenyl-1,3-butane dione
1-phenyl-1,3-butanedione
1-phenylbutane-1,3-dione
soluble in :
 alcohol
 water, 383 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetophenoneFL/FR
 acorn acetateFR
ortho-anisaldehydeFL/FR
para-anisaldehydeFL/FR
para-anisaldehyde / methyl anthranilate schiff's baseFR
para-anisaldehyde dimethyl acetalFL/FR
 anisonitrileFR
para-anisyl acetaldehydeFL/FR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
para-anisyl phenyl acetateFL/FR
 anisyl propanal / methyl anthranilate schiff's baseFR
 balsam ketoneFR
 benzoin absolute siamFL/FR
 benzoin absolute sumatraFL/FR
 benzoin resinoidFL/FR
 benzoin resinoid siamFL/FR
 benzoin resinoid sumatraFL/FR
 bisaboleneFL/FR
laevo-bornyl acetateFL/FR
 bread thiopheneFL/FR
 cananga oilFL/FR
 cananga oil chinaFL/FR
 cardamom seed oilFL/FR
 conifer acetateFL/FR
 earthy indaneFR
para-ethyl acetophenoneCS
 ethyl benzoyl acetateFL
 fir needle oil canadaFL/FR
 fir needle oil terpenelessFL/FR
 galangal root oleoresinFL
 galbanum absoluteFL/FR
 guaiacwood oil 20% in gurjun balsam oilFR
 guaiyl butyrateFR
 gurjun balsam oilFR
 hawthorn acetateFR
 hawthorn carbinolFL/FR
 heliotropyl acetateFL/FR
 hemlock western oilFR
4'-hydroxyacetophenoneFL
 juniper berry absoluteFL/FR
 lovage root absoluteFL
 lovage root oilFL/FR
 methyl acetophenoneFL/FR
2'-methyl acetophenoneFL/FR
 muhuhu wood oilFR
 myrrh absoluteFL/FR
 nutmeg absoluteFL/FR
 ocimene oxiraneFR
 octyl cinnamateFR
 peru balsam oilFL/FR
 peru balsam resinoidFL/FR
 phenoxyethyl propionateFL/FR
(R)-2-phenyl propyl alcoholFL/FR
 pine needle oil dwarfFL/FR
 propiophenoneFL/FR
 propyl 4-hydroxybenzoateFL/FR
isopropyl anthranilateFL/FR
 rose absolute moroccoFL/FR
 sandal glycol acetalFR
 styralyl alcoholFL/FR
 tolu balsam absoluteFL/FR
 tolu balsam resinoidFR
 vetiverolFL/FR
potential uses :
 amber
 balsam
 chypre
 heather
 opoponax
 oriental
 vanilla
natural occurrence in :    note
 not found in nature  

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