ortho-methyl acetophenone
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IUPAC name :1-(2-methylphenyl)ethanone
InChI :InChI=1/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
InChIKey :YXWWHNCQZBVZPV-UHFFFAOYAO
SMILES :CC1=CC=CC=C1C(=O)C
cas number :577-16-2
(EINECS) number :209-408-5
beilstein number :0907005
fema number :4316
fl. number :07.251
molar refractivity :41.10 ± 0.3 cm3
parachor :330.1 ± 4.0 cm3
index of refraction :1.510 ± 0.02
surface tension :33.4 ± 3.0 dyne/cm
density :0.977 ± 0.06 g/cm3
polarizability :16.29 ± 0.5 10-24cm3
XlogP : 2.30
molecular weight : 134.1751000 (IUPAC)
formula :C9 H10 O
BioActivity Analysis :122051
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Nanjing :2'-Methylacetophenone
orders in chinese.
SAFC Global® :2'-Methyl acetophenone
98%
TCI AMERICA :2'-Methylacetophenone
>98.0%(GC)
organoleptics :
odor description:
at 100.00 %.  		sweet hawthorn powdery anisic coumarinic phenolic burnt nutty honey
Luebke, William tgsc, (2008)
substantivity :27 hour(s) at 100.00 %
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.02300 to 1.02900 @ 25.00 °C.
pounds per gallon - calc. : 8.512 to 8.562
refractive index :1.52600 to 1.53200 @ 20.00 °C.
boiling point : 210.00 to 214.00 °C. @ 760.00 mm Hg
vapor density :4.63 ( Air = 1 )
flash point : 182.00  °F.  TCC  ( 83.33 °C. )
logP (o/w) : 2.22
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :1600 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for ortho-methyl acetophenone fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 23
 average usual ppmaverage maximum ppm
baked goods : 5.0000025.00000
beverages(nonalcoholic) : 2.0000010.00000
beverages(alcoholic) : --
breakfast cereal : 2.0000010.00000
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : 4.0000020.00000
egg products : --
fats / oils : 2.0000010.00000
fish products : 1.000005.00000
frozen dairy : --
fruit ices : 3.0000015.00000
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : 1.000005.00000
milk products : 3.000005.00000
nut products : 2.0000010.00000
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : 2.0000010.00000
sugar substitutes : --
sweet sauces : --
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 3.000005.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0) : 3.0000015.00000
Processed fruit (04.1) : 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : 2.0000010.00000
Confectionery (05.0) : 4.0000020.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 2.0000010.00000
Bakery wares (07.0) : 5.0000025.00000
Meat and meat products, including poultry and game (08.0) : 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 1.000005.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0) : 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 4.0000020.00000
Ready-to-eat savouries (15.0) : 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 2.0000010.00000
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
WISER :UN 1993
 
WGK Germany :3
 
 
 
 
1-(2-methylphenyl)ethanone
(EINECS) number :209-408-5
chemidplus :000577162
EPA Substance Registry Services :577-16-2
dtp/nci :84233
references :
 
1-(2-methylphenyl)ethanone
fl. number :07.251
NIST Chemistry WebBook :3782693008
pubchem :154640
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-acetyl toluene
ortho-acetyl toluene
2-methyl acetophenone
2'-methyl acetophenone
 methyl ortho-tolyl ketone
1-(2-methyl phenyl) ethanone
2-methylacetophenone
2'-methylacetophenone
1-(2-methylphenyl)-ethanone
1-(2-methylphenyl)ethanone
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetophenoneFL/FR
2-acetyl furanFL/FR
 allspice oilFL/FR
 amber carbinolFR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzophenoneFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl isoeugenolFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 bois de rose oilFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
isobutyl salicylateFL/FR
 caraway seed oilFL/FR
 carnation absoluteFR
 cassia bark oilFL/FR
 cedarwood oils 
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 clary sage oilFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 coconut absoluteFL/FR
 coriander seed oilFL/FR
 coumarinFR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
 decanolFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl phenyl acetateFL/FR
 ethyl vanillinFL/FR
 eugenolFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 geraniolFL/FR
 guaiacwood oilFL/FR
 gurjun balsam oilFR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl diethyl acetalFR
gamma-heptalactoneFL/FR
gamma-hexalactoneFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 ionones 
 labdanum resinoidFR
 leerallFR
 lilyallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
para-methyl anisoleFL/FR
 methyl anthranilateFL/FR
 methyl cedryl ketoneFL/FR
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 methyl phenyl acetateFL/FR
 muguet carboxaldehydeFR
 musks 
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
gamma-nonalactoneFL/FR
 nonanalFL/FR
 nonanolFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
gamma-octalactoneFL/FR
 orange oilFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 phenethyl alcoholFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl propionateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketoneFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 verymossFR
 vetiver oilFL/FR
 woody acetateFR
 woody amyleneFR
 woody propanolFR
potential uses :
 acacia
 almond
 bois de rose rosewood
 broom genet genista
 butterscotch
 cassie acacia farnesiana
 cherry
 chypre
 clover trefle le'trefle incarnat
 crabapple blossom
 currant black currant
 decumaria
 dry
 fern fougere
 fir needle
 flower
 grape
 green
 hawthorn
 hay new mown hay foin coupe
 herbal
 lavender
 lilac lilas syringa
 mango
 mimosa wattle
 moss
 nut walnut
 pine
 powder
 raspberry
 strawberry
 vanilla
 wistaria wisteria glycine
 woody
natural occurrence in :    note
 carambola  
 papaya - 0.003 mg/kg  

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