5-methyl-3-heptanone
 
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IUPAC name :5-methylheptan-3-one
InChI :InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKey :PSBKJPTZCVYXSD-UHFFFAOYAS
SMILES :CCC(C)CC(=O)CC
(EINECS) number :208-793-7
eu annex :606-020-00-1
cas number :541-85-5
beilstein number :0506345
fl. number :07.182
molar refractivity :39.10 ± 0.3 cm3
parachor :352.8 ± 4.0 cm3
index of refraction :1.409 ± 0.02
surface tension :24.8 ± 3.0 dyne/cm
density :0.811 ± 0.06 g/cm3
polarizability :15.50 ± 0.5 10-24cm3
xlogp : 2.30
molecular weight : 128.2120400
formula :C8 H16 O
BioActivity Analysis :403867
 

 
IUPAC name :(5R)-5-methylheptan-3-one
InChI :InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKey :PSBKJPTZCVYXSD-SSDOTTSWBC
SMILES :CC[C@@H](C)CC(=O)CC
eu annex :606-020-00-1
cas number :541-85-5  (R)
molar refractivity :39.10 ± 0.3 cm3
parachor :352.8 ± 4.0 cm3
index of refraction :1.409 ± 0.02
surface tension :24.8 ± 3.0 dyne/cm
density :0.811 ± 0.06 g/cm3
polarizability :15.50 ± 0.5 10-24cm3
xlogp : 2.30
molecular weight : 128.2120400
formula :C8 H16 O
 

 
IUPAC name :(5S)-5-methylheptan-3-one
InChI :InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKey :PSBKJPTZCVYXSD-ZETCQYMHBE
SMILES :CC[C@H](C)CC(=O)CC
eu annex :606-020-00-1
cas number :541-85-5  (S)
molar refractivity :39.10 ± 0.3 cm3
parachor :352.8 ± 4.0 cm3
index of refraction :1.409 ± 0.02
surface tension :24.8 ± 3.0 dyne/cm
density :0.811 ± 0.06 g/cm3
polarizability :15.50 ± 0.5 10-24cm3
xlogp : 2.30
molecular weight : 128.2120400
formula :C8 H16 O
 

 
export tariff code :2914.19.0000
fda reg :unspecified
 

organoleptics :

properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.81600 to 0.82400 @ 25.00 °C.
pounds per gallon - calc. : 6.790 to 6.857
refractive index :1.41800 to 1.42400 @ 20.00 °C.
boiling point : 158.00 to 159.00 °C. @ 760.00 mm Hg
logp : 2.15

safety :
Oral Toxicity(LD50) : Oral-Rat    3500.00  mg/kg    (Kennedy & Graepel, 1991)
Dermal Toxicity(LD50) : Skin-Rabbit  >16.00  gm/kg    
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.32 (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. ) : 111.00  °F.  TCC  ( 43.89 °C. )
recommendation for 5-methyl-3-heptanone 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/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 3.0000015.00000
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) : --
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) : --
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
 
 
 5-methylheptan-3-one
(EINECS) number :208-793-7
RTECS :MJ7350000 for 541-85-5
chemidplus :000541855
EPA Substance Registry Services :541-85-5
NLM Chemical Carcinogenesis Research Information System :541-85-5
NLM Developmental and Reproductive Toxicity :541-85-5
NLM Env. Mutagen Info. Center :541-85-5
NLM GENetic TOXicology :541-85-5
dtp/nci :100734
 (5R)-5-methylheptan-3-one
 (5S)-5-methylheptan-3-one

references :
 5-methylheptan-3-one
fl. number :07.182
pubchem :154244
NIST Chemistry WebBook :932351285
 (5R)-5-methylheptan-3-one
pubchem :43216244
 (5S)-5-methylheptan-3-one
pubchem :40891518

other :
synonyms :
 ethyl 2-methyl butyl ketone
 ethyl sec-amyl ketone
2-methyl butyl ethyl ketone
5-methyl heptan-3-one
 methyl heptanone
5-methyl-3-heptanone
3-methyl-5-heptanone

soluble in :
 alcohol
 water, 1370 mg/L @ 25C

insoluble in :
 water

natural occurrence in :
data pagelavandin oil grosso @ 0.14%
data pagepennyroyal oil @ 0.50%



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