Methyl Valeraldehyde

CAS No. 123-15-9

Formula: C6H12O
Basic Info

Formula
C6H12O
Molecular Weight
100.159
Exact Mass
100.089
LogP
1.6215
PSA
17.07
Synonyms

2-Methylpentanal

Pentanal, 2-methyl-

2-Methylvaleraldehyde

Methyl valeraldehyde

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Properties
Appearance & Physical State
Clear liquid
Density
0.808
Boiling Point
119-120ºC
Melting Point
-60ºC
Flash Point
62
Refractive Index
1.401
Storage Condition
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
Vapor Density
3.45 (vs air)
Vapor Pressure
16.9mmHg at 25°C
Safety Info
RTECS
RZ6905000
Safety Statements
S16-S26-S36
WGK Germany
1
Risk Statements
R11; R36/37/38; R52/53
HS Code
2912190090
RIDADR
UN 2367
Hazard Class
3
Packing Group
II
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : 400 MHz in CDCl3
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IR Spectrum IR : liquid film
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Mass Spectrum Mass spectrum (electron ionization)
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Analysis Methods
Kovats' RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
736.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; T<sub>end</sub>: 220. C
Reference
Takeoka, G.Perrino, C., Jr.Buttery, R.Volatile constituents of used frying oilsJ. Agric. Food Chem.1996, 44, 3, 654-660.
Kovats' RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
745.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; T<sub>end</sub>: 220. C
Reference
Takeoka, G.Perrino, C., Jr.Buttery, R.Volatile constituents of used frying oilsJ. Agric. Food Chem.1996, 44, 3, 654-660.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-5
Retention index
745.8
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/1. μm, He, 2.5 K/min; T<sub>start</sub>: 50. C; T<sub>end</sub>: 200. C
Reference
Xu, X.van Stee, L.L.P.Williams, J.Beens, J.Adahchour, M.Vreuls, R.J.J.Brinkman, U.A.Th.Lelieveld, J.Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphereAtmos. Chem. Phys.2003, 3, 3, 665-682.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
OV-1
Retention index
740.
Temperature Control
Method
temperature ramp
Comments
N2, 1. K/min; Column length: 183. m; T<sub>start</sub>: 0. C; T<sub>end</sub>: 230. C
Reference
Schreyen, L.Dirinck, P.van Wassenhove, F.Schamp, N.Volatile flavor components of leekJ. Agric. Food Chem.1976, 24, 2, 336-341.
Normal alkane RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
777.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, He, 5. K/min; T<sub>start</sub>: 35. C; T<sub>end</sub>: 150. C
Reference
Hanum, T.Sinha, N.K.Guyer, D.E.Cash, J.N.Pyruvate and flavor development in macerated onions (Allium cepa L.) by γ-glutamyl transpeptidase and exogenous C-S lyaseFood Chem.1995, 54, 2, 183-188.
Toxicity
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
>3200 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: 21MAY1971
ACUTE TOXICITY DATA
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Type of Test
LC - Lethal concentration
Exposure Route
Inhalation
Species Observed
Rodent - rat
Dose/Duration
>1500 ppm/6H
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: 21MAY1971
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - mouse
Dose/Duration
>3200 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: 21MAY1971

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