3-methyl-2-pentanone

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IUPAC name :

3-methylpentan-2-one

InChI :

InChI=1/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3

InChIKey :

UIHCLUNTQKBZGK-UHFFFAOYAL

SMILES :

CCC(C)C(=O)C

(EINECS) number :	209-282-1
cas number :	565-61-7
coe number :	11157
fl. number :	07.185
molar refractivity :	29.83 ± 0.3 cm3
parachor :	273.3 ± 4.0 cm3
index of refraction :	1.392 ± 0.02
surface tension :	22.8 ± 3.0 dyne/cm
density :	0.800 ± 0.06 g/cm3
polarizability :	11.82 ± 0.5 10-24cm3
xlogp :	1.30
molecular weight :	100.1588800
formula :	C6 H12 O
BioActivity Analysis :	48414826

IUPAC name :

(3R)-3-methylpentan-2-one

InChI :

InChI=1/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m1/s1

InChIKey :

UIHCLUNTQKBZGK-RXMQYKEDBJ

SMILES :

CC[C@@H](C)C(=O)C

cas number :	565-61-7 (R)
molar refractivity :	29.83 ± 0.3 cm3
parachor :	273.3 ± 4.0 cm3
index of refraction :	1.392 ± 0.02
surface tension :	22.8 ± 3.0 dyne/cm
density :	0.800 ± 0.06 g/cm3
polarizability :	11.82 ± 0.5 10-24cm3
xlogp :	1.30
molecular weight :	100.1588800
formula :	C6 H12 O

IUPAC name :

(3S)-3-methylpentan-2-one

InChI :

InChI=1/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m0/s1

InChIKey :

UIHCLUNTQKBZGK-YFKPBYRVBR

SMILES :

CC[C@H](C)C(=O)C

cas number :	565-61-7 (S)
molar refractivity :	29.83 ± 0.3 cm3
parachor :	273.3 ± 4.0 cm3
index of refraction :	1.392 ± 0.02
surface tension :	22.8 ± 3.0 dyne/cm
density :	0.800 ± 0.06 g/cm3
polarizability :	11.82 ± 0.5 10-24cm3
xlogp :	1.30
molecular weight :	100.1588800
formula :	C6 H12 O

export tariff code :

2914.19.0000

fda reg :

unspecified

organoleptics :

properties :

appearence :

colorless clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.81000 to 0.81600 @ 25.00 °C.

pounds per gallon - calc. :

6.740 to 6.790

refractive index :

1.39800 to 1.40400 @ 20.00 °C.

boiling point :

116.00 to 118.00 °C. @ 760.00 mm Hg

logp :

1.16

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Maximised Survey-derived Daily Intakes (MSDI-EU) :

1.20 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

1600 (μg/person/day)

Threshold of concern :

540 (μg/person/day)

flash point ( Deg. F. ) :

54.00 °F. TCC ( 12.22 °C. )

recommendation for 3-methyl-2-pentanone usage levels up to :

not for fragrance use.

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 2002i).

Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.

average usage mg/kg

maximum usage mg/kg

Dairy products, excluding products of category 02.0 (01.0) :

3.00000

15.00000

Fats and oils, and fat emulsions (type water-in-oil) (02.0) :

2.00000

10.00000

Edible ices, including sherbet and sorbet (03.0) :

3.00000

15.00000

Processed fruit (04.1) :

2.00000

10.00000

Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) :

Confectionery (05.0) :

4.00000

20.00000

Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) :

2.00000

10.00000

Bakery wares (07.0) :

5.00000

25.00000

Meat and meat products, including poultry and game (08.0) :

1.00000

5.00000

Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) :

1.00000

5.00000

Eggs and egg products (10.0) :

Sweeteners, including honey (11.0) :

Salts, spices, soups, sauces, salads, protein products, etc. (12.0) :

2.00000

10.00000

Foodstuffs intended for particular nutritional uses (13.0) :

3.00000

15.00000

Non-alcoholic ("soft") beverages, excl. dairy products (14.1) :

2.00000

10.00000

Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) :

Ready-to-eat savouries (15.0) :

5.00000

25.00000

Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) :

2.00000

10.00000

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

3-methylpentan-2-one

(EINECS) number :

209-282-1

chemidplus :

000565617

EPA Substance Registry Services :

565-61-7

NLM Chemical Carcinogenesis Research Information System :

565-61-7

NLM Developmental and Reproductive Toxicity :

565-61-7

NLM Env. Mutagen Info. Center :

565-61-7

NLM GENetic TOXicology :

565-61-7

dtp/nci :

66492

(3R)-3-methylpentan-2-one

(3S)-3-methylpentan-2-one

references :

3-methylpentan-2-one

fl. number :

07.185

pubchem :

154566

NIST Chemistry WebBook :

1473002407

(3R)-3-methylpentan-2-one

pubchem :

43601426

(3S)-3-methylpentan-2-one

pubchem :

43596647

other :

synonyms :
sec-	butyl methyl ketone
	methyl 1-methyl propyl ketone
3-	methyl pentan-2-one
	methyl sec-butyl ketone
3-	methyl-2-pentanone
soluble in :
	alcohol
	water, 20900 mg/L @ 25C
insoluble in :
	water
natural occurrence in :
data page	patchouli oil china @ 0.01%

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