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CAS No.: | 32749-94-3 |
---|---|
Name: | 2,3-DIMETHYLPENTANAL |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C7H14O |
Molecular Weight: | 114.188 |
Synonyms: | Valeraldehyde, 2,3-dimethyl-;2,3-Dimethylpentanal;2,3-Dimethylvaleraldehyde;NSC73707; |
EINECS: | 251-193-5 |
Density: | 0.803 g/cm3 |
Melting Point: | -43.35°C (estimate) |
Boiling Point: | 134.5 °C at 760 mmHg |
Flash Point: | 58.3 °C |
Risk Codes: | 10 |
Safety: | 16 |
PSA: | 17.07000 |
LogP: | 1.86750 |
Conditions | Yield |
---|---|
With aluminium trichloride In dichloromethane at -30℃; Alkylation; | 33% |
2-sec-butyl-2-methyl-oxirane
2,3-dimethylvaleraldehyde
Conditions | Yield |
---|---|
With perchloric acid In diethyl ether |
3-sec-butyl-3-methyl-oxiranecarboxylic acid ethyl ester
2,3-dimethylvaleraldehyde
Conditions | Yield |
---|---|
(i) NaOH, (ii) H+, (iii) (decarboxylation); Multistep reaction; |
2,2-dimethylpentane-1,3-diol
A
2-methyl-2-pentene
C
2,3-dimethylvaleraldehyde
Conditions | Yield |
---|---|
With sulfuric acid Heating; Further byproducts given; |
1-methoxy-2,3-dimethyl-pentan-2-ol
2,3-dimethylvaleraldehyde
Conditions | Yield |
---|---|
With ion-exchange resin + form> |
2-methyl-2-pentenal
methylmagnesium chloride
A
2,3-dimethylvaleraldehyde
B
3-methyl-pentan-2-one
Conditions | Yield |
---|---|
With copper(I) bromide 1.) THF; 2.) 0 deg C, 1h; Yield given. Multistep reaction. Title compound not separated from byproducts; |
Conditions | Yield |
---|---|
With hydrogen; carbonylhydridetris(triphenylphosphine)rhodium(I) Hydroformylation; |
(E)-2-methylpent-2-enal
A
2,3-dimethylvaleraldehyde
B
(3E)-3-methylhex-3-en-2-ol
Conditions | Yield |
---|---|
With ammonium chloride In tetrahydrofuran; diethyl ether Yield given. Yields of byproduct given; |
2-ethyl-1-butanol
2,3-dimethylvaleraldehyde
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: H+ / Heating 2: H2 / (Ph3P)3Rh(CO)H View Scheme |
3-methyl-1-pentene
carbon monoxide
A
4-methylhexanal
B
2,3-dimethylvaleraldehyde
Conditions | Yield |
---|---|
With dodecacarbonyltetrarhodium(0); hydrogen In benzene at 20℃; under 76005.1 Torr; Autoclave; regioselective reaction; |
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The Pentanal, 2,3-dimethyl-, with the CAS registry number 3469-20-3, is also known as 2, 3-Dimethylvaleraldehyde. Its EINECS number is 251-193-5. This chemical's molecular formula is C7H14O and molecular weight is 114.19. What's more, its systematic name is 2,3-Dimethylpentanal. Its classification codes is Skin/Eye Irritant.
Physical properties of Pentanal, 2,3-dimethyl- are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.58; (6)ACD/BCF (pH 7.4): 24.58; (7)ACD/KOC (pH 5.5): 344.35; (8)ACD/KOC (pH 7.4): 344.35; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.401; (14)Molar Refractivity: 34.58 cm3; (15)Molar Volume: 142.1 cm3; (16)Polarizability: 13.7×10-24 cm3; (17)Surface Tension: 23.8 dyne/cm; (18)Density: 0.803 g/cm3; (19)Flash Point: 58.3 °C; (20)Enthalpy of Vaporization: 37.19 kJ/mol; (21)Boiling Point: 134.5 °C at 760 mmHg; (22)Vapour Pressure: 8.08 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
It is flammable, so you should keep it away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)C(C)C=O
(2)InChI: InChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3
(3)InChIKey: BOHKXQAJUVXBDQ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 7100uL/kg (7.1mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. Link to PubMed | |
rat | LC | inhalation | > 6000ppm/4H (6000ppm) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. Link to PubMed | |
rat | LD50 | oral | 3540uL/kg (3.54mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. Link to PubMed |