5-methyl-5-hexen-2-one
Suppliers  organoleptics  properties  safety  references    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-methylhex-5-en-2-one
InChI :InChI=1/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
InChIKey :VBCIOOKAKHGVMI-UHFFFAOYAL
SMILES :CC(=C)CCC(=O)C
cas number :3240-09-3
(EINECS) number :221-807-6
fema number :3365
coe number :11150
jecfa number :1119
fl. number :07.100
molar refractivity :34.07 ± 0.3 cm3
parachor :300.8 ± 4.0 cm3
index of refraction :1.414 ± 0.02
surface tension :23.8 ± 3.0 dyne/cm
density :0.824 ± 0.06 g/cm3
polarizability :13.50 ± 0.5 10-24cm3
XlogP : 1.30
molecular weight : 112.1695800 (IUPAC)
formula :C7 H12 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :5-methyl-5-hexen-2-one
SAFC Global® :5-Methyl-5-hexen-2-one
99%
organoleptics :
odor type :fatty
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		green weedy foliage vegetable
Luebke, William tgsc, (2007)
substantivity :1 hour(s) at 100.00 %
properties :
appearence :colorless to pale yellow clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.84750 @ 25.00 °C.
refractive index :1.42790 @ 25.00 °C.
boiling point : 149.00 to 150.00 °C. @ 760.00 mm Hg
flash point : 108.00  °F.  TCC  ( 42.22 °C. )
logP (o/w) : 1.65
safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 22 - Harmful if swallowed.
R 41 - Risk of serious damage to eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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) :ND (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.30 (μg/capita/day)
 
recommendation for 5-methyl-5-hexen-2-one fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 5-methyl-5-hexen-2-one flavor usage levels up to :
  2.0000 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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1224
 
WGK Germany :2
 
 
 
 
5-methylhex-5-en-2-one
(EINECS) number :221-807-6
chemidplus :003240093
EPA Substance Registry Services :3240-09-3
dtp/nci :21640
references :
 
5-methylhex-5-en-2-one
fl. number :07.100
jecfa number :1119
NIST Chemistry WebBook :3743265675
pubchem :203922
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
5-methyl hex-5-en-2-one
5-methylhex-5-en-2-one
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 abies alba mill oilFL/FR
alpha-benzylidene methionalFL
 cassie absoluteFL/FR
 cassie concreteFR
homocuminic aldehydeFR
 dihydroxyacetophenoneFL
2-ethyl-4,5-dimethyl oxazoleFL
 galbanum resinoidFR
 gardenia oxideFR
 geranium concreteFR
 grapefruit menthaneFL/FR
 green hexanalFL/FR
 green methanoindeneFR
 hemlock western oilFR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
 heptyl phenyl acetateFL/FR
 herbal ketoneFR
(E)-4-hexen-1-alFL
(Z)-3-hexen-1-olFL/FR
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
alpha-hexyl cinnamaldehyde dimethyl acetal 
 hexyl heptanoateFL/FR
 hexyl phenyl acetateFL/FR
 hyacinth absoluteFL/FR
 hyacinth butanalFR
 ivy leaf absoluteFR
 leafy oximeFR
 methyl benzyl disulfideFL
2-methyl thiazoleFL
4-(methyl thio) butanolFL
3-(methyl thio) hexanolFL
3-(5-methyl-2-furyl) butanalFL
 mistletoe absolute 
2-nonanoneFL/FR
(Z)-6-nonen-1-olFL/FR
 oakmoss concreteFR
2,4-octadien-1-alFL
2-octen-1-olFL/FR
1-penten-3-olFL/FR
 phenethyl cinnamateFL/FR
 phenethyl isopropyl etherFR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
(R)-2-phenyl propyl alcoholFL/FR
4-phenyl-2-butanolFL/FR
 pine needle oil scotch siberiaFL/FR
 pinus sylvestris l. needle oil estoniaFL/FR
 pinus sylvestris l. needle oil yugoslaviaFL/FR
2-propyl pyrazineFL
isopropyl quinolineFR
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 propylene glycol acetone ketalFL
 spruce needle absoluteFL/FR
 styralyl propionateFL/FR
3-tetrahydrothiophenoneFL
3,5,5-trimethyl hexanolFL/FR
 tropical thiazoleFL/FR
potential uses :
 balsam
 citrus
 fat
 green
 herbal
 tangerine
natural occurrence in :    note
 not found in nature  

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 03/10/2010