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Pentanal, 2,3-dimethyl-

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Name

Pentanal, 2,3-dimethyl-

EINECS 251-193-5
CAS No. 32749-94-3 Density 0.803 g/cm3
PSA 17.07000 LogP 1.86750
Solubility N/A Melting Point -43.35°C (estimate)
Formula C7H14O Boiling Point 134.5 °C at 760 mmHg
Molecular Weight 114.188 Flash Point 58.3 °C
Transport Information N/A Appearance N/A
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 32749-94-3 (2,3-DIMETHYLPENTANAL) Hazard Symbols N/A
Synonyms

Valeraldehyde, 2,3-dimethyl-;2,3-Dimethylpentanal;2,3-Dimethylvaleraldehyde;NSC73707;

Article Data 15

Pentanal, 2,3-dimethyl- Synthetic route

107-01-7

butene-2

75-56-9, 16033-71-9

methyloxirane

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
With aluminium trichloride In dichloromethane at -30℃; Alkylation;33%
42328-43-8

2-sec-butyl-2-methyl-oxirane

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
With perchloric acid In diethyl ether
99978-45-7

3-sec-butyl-3-methyl-oxiranecarboxylic acid ethyl ester

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
(i) NaOH, (ii) H+, (iii) (decarboxylation); Multistep reaction;
2157-31-5

2,2-dimethylpentane-1,3-diol

A

625-27-4

2-methyl-2-pentene

B

2,4,4-trimethyltetrahydrofuran

C

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
With sulfuric acid Heating; Further byproducts given;
3944-77-2

1-methoxy-2,3-dimethyl-pentan-2-ol

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
With ion-exchange resin + form>
676-58-4

methylmagnesium chloride

A

32749-94-3

2,3-dimethylvaleraldehyde

B

565-61-7, 55156-16-6

3-methyl-pentan-2-one

Conditions
ConditionsYield
With copper(I) bromide 1.) THF; 2.) 0 deg C, 1h; Yield given. Multistep reaction. Title compound not separated from byproducts;
616-12-6

(E)-3-methyl-2-pentene

201230-82-2

carbon monoxide

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
With hydrogen; carbonylhydridetris(triphenylphosphine)rhodium(I) Hydroformylation;
623-36-9

(E)-2-methylpent-2-enal

lithium dimethylcuprate

lithium dimethylcuprate

A

32749-94-3

2,3-dimethylvaleraldehyde

B

76966-27-3

(3E)-3-methylhex-3-en-2-ol

Conditions
ConditionsYield
With ammonium chloride In tetrahydrofuran; diethyl ether Yield given. Yields of byproduct given;
97-95-0

2-ethyl-1-butanol

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H+ / Heating
2: H2 / (Ph3P)3Rh(CO)H
View Scheme
760-20-3

3-methyl-1-pentene

201230-82-2

carbon monoxide

A

41065-97-8

4-methylhexanal

B

32749-94-3

2,3-dimethylvaleraldehyde

Conditions
ConditionsYield
With dodecacarbonyltetrarhodium(0); hydrogen In benzene at 20℃; under 76005.1 Torr; Autoclave; regioselective reaction;

Pentanal, 2,3-dimethyl- Specification

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

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