2-methyl valeraldehyde
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IUPAC name :2-methylpentanal
InChI :InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
InChIKey :FTZILAQGHINQQR-UHFFFAOYAY
SMILES :CCCC(C)C=O
cas number :123-15-9
(EINECS) number :204-605-2
beilstein number :1739423
fema number :3413
coe number :706
jecfa number :260
fl. number :05.069
molar refractivity :29.99 ± 0.3 cm3
parachor :277.1 ± 4.0 cm3
index of refraction :1.394 ± 0.02
surface tension :23.9 ± 3.0 dyne/cm
density :0.799 ± 0.06 g/cm3
polarizability :11.88 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 100.1588800
formula :C6 H12 O
BioActivity Analysis :48415170
NMR Predictor :Predict
 
 
IUPAC name :(2R)-2-methylpentanal
InChI :InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKey :FTZILAQGHINQQR-ZCFIWIBFBX
SMILES :CCC[C@@H](C)C=O
cas number :53531-14-9
molar refractivity :29.99 ± 0.3 cm3
parachor :277.1 ± 4.0 cm3
index of refraction :1.394 ± 0.02
surface tension :23.9 ± 3.0 dyne/cm
density :0.799 ± 0.06 g/cm3
polarizability :11.88 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 100.1588800
formula :C6 H12 O
NMR Predictor :Predict
 
 
IUPAC name :(2S)-2-methylpentanal
InChI :InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKey :FTZILAQGHINQQR-LURJTMIEBV
SMILES :CCC[C@H](C)C=O
cas number :82043-22-9
molar refractivity :29.99 ± 0.3 cm3
parachor :277.1 ± 4.0 cm3
index of refraction :1.394 ± 0.02
surface tension :23.9 ± 3.0 dyne/cm
density :0.799 ± 0.06 g/cm3
polarizability :11.88 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 100.1588800
formula :C6 H12 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :2-methylpentanal
Sigma-Aldrich-SAFC :2-Methylpentanal
≥97%
Odor:  earthy; ethereal; fruity
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		ethereal fruity green
properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
equivalence factor for assay :50.80
Food Chemicals Codex Listed :No
specific gravity :0.80500 to 0.81100 @ 25.00 °C.
pounds per gallon - calc. : 6.698 to 6.748
refractive index :1.41200 @ 20.00 °C.
boiling point : 119.00 to 120.00 °C. @ 760.00 mm Hg
vapor pressure :17.90000 mm/Hg @ 25.00 °C.
flash point : 62.00  °F.  TCC  ( 16.67 °C. )
logP (o/w) : 1.73
safety :
most important hazard(s) :Xi N - Irritant, Dangerous for the environment.
  R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
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.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) :
  Oral-Rat    >3200.00  mg/kg

Oral-Mouse    >3200.00  mg/kg

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Inhalation-Rat  >1500.00  ppm/6H
  
 
safety in use :
 
recommendation for 2-methyl valeraldehyde usage levels up to :
 not for fragrance use.
recommendation for 2-methyl valeraldehyde usage levels up to :
  5.0000 ppm in the flavor.
safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2367
 
WGK Germany :1
 
 
 
 2-methylpentanal
(EINECS) number :204-605-2
RTECS :RZ6905000 for 123-15-9
chemidplus :000123159
EPA Substance Registry Services :123-15-9
dtp/nci :49351
 
 
 (2R)-2-methylpentanal
chemidplus :53531-14-9
EPA Substance Registry Services :53531-14-9
 
 
 (2S)-2-methylpentanal
chemidplus :82043-22-9
EPA Substance Registry Services :82043-22-9
references :
 2-methylpentanal
fl. number :05.069
jecfa number :260
NIST Chemistry WebBook :274003233
pubchem :173282
 (2R)-2-methylpentanal
pubchem :43596388
 (2S)-2-methylpentanal
pubchem :43600713
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
2-formyl pentane
2-methyl pentaldehyde
2-methyl pentanal
alpha-methyl pentanal
2-methyl valeric aldehyde
2-methylpentanal
soluble in :
 alcohol
 water, 4200 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) blends with :
 acetaldehyde 1,3-octane diol acetal
 acetaldehyde diisoamyl acetal
(E)-4-hexen-1-al
(Z)-3-hexen-1-yl (E)-crotonate
2-methyl thiazole
4-(methyl thio) butanol
3-(methyl thio) hexanol
2-octen-1-ol
2-propyl pyrazine
(odor and/or flavor) used in :
 coffee
 fruit
 grape
 green
 tea
natural occurrence in :
beef cooked beef
beer
bread wheat bread
coffee
leek
onion
tea black tea



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