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3-Methylpentane-2,4-diol

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Name

3-Methylpentane-2,4-diol

EINECS 203-489-0
CAS No. 5683-44-3 Density 0.955 g/cm3
PSA 40.46000 LogP 0.53140
Solubility H2O: 1 M at 20 °C, clear, colorless Melting Point -40 °C(lit.)
Formula C6H14O2 Boiling Point 211.5 °C at 760 mmHg
Molecular Weight 118.176 Flash Point 91.3 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/38
Molecular Structure Molecular Structure of 5683-44-3 (HEXYLENE GLYCOL) Hazard Symbols IrritantXi
Synonyms

3-Methyl-2,4-pentanediol;3-Methylpentanediol-2,4;NSC 66498;

Article Data 21

3-Methylpentane-2,4-diol Synthetic route

815-57-6

3-Methyl-2,4-pentanedione

5683-44-3

3-methyl-2,4-pentanediol

Conditions
ConditionsYield
With sodium tetrahydroborate80%
With ethanol; nickel at 70℃; under 95616 Torr; Hydrogenation;
With lithium aluminium tetrahydride In diethyl ether
With hydrogen; nickel In triethylamine
917-64-6

methyl magnesium iodide

99506-67-9

3-hydroxy-2-methylbutanal

5683-44-3

3-methyl-2,4-pentanediol

Conditions
ConditionsYield
With diethyl ether
99506-67-9

3-hydroxy-2-methylbutanal

methylmagnesium iodide

A

684-84-4

2-methyl-1,3-butanediol

B

5683-44-3

3-methyl-2,4-pentanediol

Conditions
ConditionsYield
Conditions
ConditionsYield
With ethanol; nickel at 70℃; under 95616 Torr; Hydrogenation;
With sodium amalgam; carbonic-acid
With potassium hydrogencarbonate durch elektrolytische Reduktion an einer Quecksilber-Kathode;

A

5683-44-3

3-methyl-2,4-pentanediol

B

815-57-6

3-Methyl-2,4-pentanedione

Conditions
ConditionsYield
With nickel
815-57-6

3-Methyl-2,4-pentanedione

A

5683-44-3

3-methyl-2,4-pentanediol

Conditions
ConditionsYield
With sodium amalgam; carbon dioxide; sodium hydrogencarbonate
1522-25-4

4-hydroxy-3-methylpent-3-en-2-one

A

5683-44-3

3-methyl-2,4-pentanediol

Conditions
ConditionsYield
With sodium amalgam; water; sodium hydrogencarbonate unter Einleiten von CO2;
3-methyl-pentanol-(2)-one-(4)

3-methyl-pentanol-(2)-one-(4)

A

5683-44-3

3-methyl-2,4-pentanediol

B

1522-25-4

4-hydroxy-3-methylpent-3-en-2-one

Conditions
ConditionsYield
With nickel
Raney nickel

Raney nickel

5683-44-3

3-methyl-2,4-pentanediol

Conditions
ConditionsYield
Kochen;
50-00-0

formaldehyd

513-35-9

2-methyl-but-2-ene

5683-44-3

3-methyl-2,4-pentanediol

Conditions
ConditionsYield
With CeO2-ZrO2 In water at 150℃; under 6750.68 Torr; for 2h;

3-Methylpentane-2,4-diol Specification

The CAS register number of 3-Methylpentane-2,4-diol is 5683-44-3. It also can be called as 2,4-Pentanediol,3-methyl- and the IUPAC name about this chemical is 3-methylpentane-2,4-diol. The molecular formula about this chemical is C6H14O2 and the molecular weight is 118.17.

Physical properties about 3-Methylpentane-2,4-diol are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 23.89; (4)ACD/KOC (pH 7.4): 23.89; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 18.46Å2; (9)Index of Refraction: 1.442; (10)Molar Refractivity: 32.79 cm3; (11)Molar Volume: 123.7 cm3; (12)Polarizability: 12.99x10-24cm3; (13)Surface Tension: 32.9 dyne/cm; (14)Enthalpy of Vaporization: 52.08 kJ/mol; (15)Boiling Point: 211.5 °C at 760 mmHg; (16)Vapour Pressure: 0.041 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)C(C)C(O)C
(2)InChI: InChI=1/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3
(3)InChIKey: RBQLGIKHSXQZTB-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3
(5)Std. InChIKey: RBQLGIKHSXQZTB-UHFFFAOYSA-N

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