5-methyl-3-heptanone
Suppliers  organoleptics  properties  safety  references  cosmetics    FEMA Index    Home Page
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
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
cas number :541-85-5
(EINECS) number :208-793-7
eu annex :606-020-00-1
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 (IUPAC)
formula :C8 H16 O
BioActivity Analysis :403867
NMR Predictor :Predict
 
 
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
cas number :541-85-5  (R)
eu annex :606-020-00-1
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 (IUPAC)
formula :C8 H16 O
NMR Predictor :Predict
 
 
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
cas number :541-85-5  (S)
eu annex :606-020-00-1
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 (IUPAC)
formula :C8 H16 O
NMR Predictor :Predict
 
 
export tariff code :2914.19.0000
fda reg :unspecified
Suppliers :
Penta :5-methyl-3-heptanone
organoleptics :
properties :
appearence :colorless clear liquid
assay : 95.00 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 : 157.00 to 159.00 °C. @ 760.00 mm Hg
vapor pressure :5.03000 mm/Hg @ 25.00 °C.
flash point : 111.00  °F.  TCC  ( 43.89 °C. )
logP (o/w) : 2.15
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37 - Irritating to eyes and respiratory system.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    3500.00  mg/kg
(Kennedy & Graepel, 1991)

Oral-Mouse    3800.00  mg/kg

Oral-Guineapig    2500.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >16000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
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)
Structure Class :II
Category :flavor and fragrance agents
 
 
 
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) : 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
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2271
 
WGK Germany :1
 
 
 
 
5-methylheptan-3-one
(EINECS) number :208-793-7
RTECS :541-85-5
chemidplus :000541855
EPA Substance Registry Services :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
NIST Chemistry WebBook :932351285
pubchem :154244
 
(5R)-5-methylheptan-3-one
pubchem :43216244
 
(5S)-5-methylheptan-3-one
pubchem :40891518
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
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
5-methylheptan-3-one
soluble in :
 alcohol
 water, 1370 mg/L @ 25C
insoluble in :
 water
natural occurrence in :    note
data pagelavandin oil grosso @ 0.14% S
data pagepennyroyal oil @ 0.50% S

information only - not sold by The Good Scents Company.


Please share your Information / Comments.

Your email Address:


Top of Page          The Good Scents Company Home
Copyright © 1980-2010 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 02/04/2010