CAS No.32749-94-3,2,3-DIMETHYLPENTANAL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	32749-94-3
Name:	2,3-DIMETHYLPENTANAL
Article Data:	15

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

Synthetic route

: 107-01-7
butene-2

: 75-56-9, 16033-71-9
methyloxirane

: 32749-94-3
2,3-dimethylvaleraldehyde

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
(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

Conditions	Yield
With sulfuric acid Heating; Further byproducts given;

...Expand

: 3944-77-2
1-methoxy-2,3-dimethyl-pentan-2-ol

: 32749-94-3
2,3-dimethylvaleraldehyde

Conditions

Conditions	Yield
With ion-exchange resin + form>

: 14250-96-5, 16958-22-8, 623-36-9
2-methyl-2-pentenal

: 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

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

...Expand

: 616-12-6
(E)-3-methyl-2-pentene

: 201230-82-2
carbon monoxide

: 32749-94-3
2,3-dimethylvaleraldehyde

Conditions

Conditions	Yield
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

Conditions	Yield
With ammonium chloride In tetrahydrofuran; diethyl ether Yield given. Yields of byproduct given;

...Expand

: 97-95-0
2-ethyl-1-butanol

: 32749-94-3
2,3-dimethylvaleraldehyde

Conditions

Conditions	Yield
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

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

...Expand

Raw Materials

14250-96-5

565-62-8

107-01-7

75-56-9

760-20-3

623-36-9

97-95-0

72569-66-5

Downstream Products

64-55-1

565-61-7

78-93-3

25648-85-5

75-07-0

16745-94-1

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- China (Mainland)(16)
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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)	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