methyl acetate
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IUPAC name :methyl acetate
InChI :InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3
InChIKey :KXKVLQRXCPHEJC-UHFFFAOYAV
SMILES :CC(=O)OC
cas number :79-20-9
(EINECS) number :201-185-2
eu annex :607-021-00-X
beilstein number :1736662
fema number :2676
coe number :213
jecfa number :125
fl. number :09.023
molar refractivity :17.72 ± 0.3 cm3
parachor :176.2 ± 4.0 cm3
index of refraction :1.353 ± 0.02
surface tension :21.8 ± 3.0 dyne/cm
density :0.908 ± 0.06 g/cm3
polarizability :7.02 ± 0.5 10-24cm3
XlogP : 0.20
molecular weight : 74.0785400 (IUPAC)
formula :C3 H6 O2
BioActivity Analysis :17389638
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :172.515
175.105

Suppliers :
Cargill - Alfrebro :METHYL ACETATE
natural, Kosher
Fleurchem :methyl acetate
natural
Fontarome :METHYL ACETATE
Penta :methyl acetate
Penta :methyl acetate
natural
Sigma-Aldrich-SAFC :Methyl acetate
≥98%
Odor:  ethereal; sweet

organoleptics :
odor type :ethereal
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
ether sweet fruity

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.92700 to 0.93200 @ 25.00 °C.
pounds per gallon - calc. : 7.714 to 7.755
refractive index :1.35800 to 1.36300 @ 20.00 °C.
melting point : -98.00 to -97.00 °C. @ 760.00 mm Hg
boiling point : 56.00 to 58.00 °C. @ 760.00 mm Hg
boiling point : 23.00 to 24.00 °C. @ 200.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :216.00000 mm/Hg @ 25.00 °C.
vapor density :2.55 ( Air = 1 )
flash point : 15.00  °F.  TCC  ( -9.44 °C. )
logP (o/w) : 0.18

safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36 - Irritating to eyes.
R 66 - Repeated exposure may cause skin dryness or cracking.
R 67 - Vapours may cause frowsiness and dizziness.
S 16 - Keep away from sources of ignition - No Smoking.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 29 - Do not empty into drains.
S 33 - Take precautionary measures against static discharge.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) :
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1976c)

Oral-Rat    6970.00  mg/kg
(Smyth et al., 1962)

Oral-Rabbit    3700.00  mg/kg
(Munch,1972)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg

Skin-Guineapig  >20.00  ml/kg

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :460.00 (μg/capita/day)
 
recommendation for methyl acetate usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for methyl acetate usage levels up to :
  60.0000 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
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :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
SCCNFP :opinion
WISER :UN 1231
 
WGK Germany :1
 
 
 
 methyl acetate
(EINECS) number :201-185-2
RTECS :79-20-9
chemidplus :000079209
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :79-20-9
dtp/nci :405071

references :
 methyl acetate
fl. number :09.023
jecfa number :125
NIST Chemistry WebBook :3619928819
pubchem :149556

Cosmetics :
Cosmetic uses : perfuming agents
solvents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 acetic acid methyl ester
 devoton
 methyl ethanoate
 tereton

soluble in :
 alcohol
 water, 243000 mg/L @ 20C

(odor and/or flavor) blends with :
 acetaldehyde
 acetaldehyde diisoamyl acetal
 allyl hexanoate
 allyl nonanoate
 allyl phenyl acetate
isoamyl acetoacetate
isoamyl alcohol
 amyl formate
 amyl heptanoate
isoamyl laurate
 amyl octanoate
isoamyl pyruvate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 benzaldehyde dimethyl acetal
 benzyl methyl ether
 berry pentadienoate
isobutyl acetate
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
isobutyl butyrate
 butyl decanoate
isobutyl decanoate
 butyl formate
isobutyl formate
 butyl hexanoate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 chamomile oil
 clary sage concrete
 cognac oil green
 cognac oil white
 cyclohexanone diethyl acetal
 decyl propionate
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dimethyl anthranilate
 ethyl (E)-crotonate
 ethyl 2-methyl-2-pentenoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetate
 ethyl aconitate
2-ethyl butyl acetate
2-ethyl butyraldehyde
 ethyl butyrate
 ethyl chrysanthemate
 ethyl cyclopentenolone
 ethyl formate
 ethyl heptanoate
 ethyl hydrocinnamate
 ethyl nonanoate
 ethyl octanoate
 ethyl propionate
 ethyl pyruvate
 ethyl undecanoate
2-ethyl-4-butanol
 farnesyl acetone
 fruity carboxylate
 geranyl acetoacetate
 geranyl methyl tiglate
4-heptanone
2-heptenoic acid
 heptyl acetate
 hexanal diethyl acetal
2-hexanol
3-hexanone
(Z)-3-hexen-1-yl butyrate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl phenyl acetate
(E)-2-hexen-1-yl valerate
1-hexen-3-ol
1-hexen-3-yl acetate
 hexyl isobutyrate
 hexyl phenyl acetate
 linalyl propionate
2-methyl allyl butyrate
 methyl decanoate
 methyl ethyl ketone
 methyl hydrocinnamate
 methyl nonanoate
 methyl propionate
S-(methyl thio) hexanoate
 methyl tiglate
2-methyl valeraldehyde
2-methyl-1-butanol
4-methyl-2-penten-1-al
 opoponax oil
 opoponax resinoid
 orange oil bitter
2-pentanone
(Z)-2-penten-1-ol
 phenethyl senecioate
2-phenyl propyl butyrate
 prenyl formate
 propionaldehyde
isopropyl acetate
isopropyl butyrate
 propyl formate
 propyl heptanoate
isopropyl propionate
 pyruvaldehyde
 rose oil
 rum ether
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
 tetrahydrofurfuryl acetate

(odor and/or flavor) used in :
 apple
 arrack
 banana
 blackberry
 cheese blue cheese
 cheese cheddar cheese
 cheese swiss cheese
 cherry
 chicken
 chocolate cocoa
 cider
 coffee
 cognac
 currant
 durian
 ginger
 grape brandy
 guava
 papaya
 passion fruit
 peach
 pear
 pear brandy
 plum brandy
 raspberry
 rum
 solvents
 tomato
 vinegar
 whiskey

natural occurrence in :
apple juice
banana
beer
blackberry
brandy pear brandy
brandy plum brandy
cheese bleu cheese
cheese cheddar cheese
cheese swiss cheese
citrus maxima
coffee
currant black currant
ginger
grape muscat grape
guava
papaya
passion fruit
pear
pineapple
raspberry
strawberry
tomato



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