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2-Methyl-1,3-propanediol

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Name

2-Methyl-1,3-propanediol

EINECS 412-350-5
CAS No. 2163-42-0 Density 1.001 g/cm3
PSA 40.46000 LogP -0.39290
Solubility N/A Melting Point -91 °C(lit.)
Formula C4H10O2 Boiling Point 221.2 °C at 760 mmHg
Molecular Weight 90.1222 Flash Point 102.5 °C
Transport Information N/A Appearance colourless liquid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2163-42-0 (2-METHYL-1,3-PROPANEDIOL) Hazard Symbols N/A
Synonyms

1,3-Dihydroxy-2-methylpropane;1,3-Dihydroxyisobutane;2-Methyl-1,3-propandiol;2-Methyl-1,3-propanediol;2-Methylpropan-1,3-diol;MPDiol;Methylpropanediol;b-Hydroxyisobutanol;

Article Data 47

2-Methyl-1,3-propanediol Synthetic route

3513-81-3

2-(Hydroxymethyl)allyl alcohol

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
With hydrogen at 60℃; under 15001.5 Torr;97%
609-08-5

Diethyl methylmalonate

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether90%
With borane In tetrahydrofuran at -78 - 20℃;87%
With lithium aluminium tetrahydride In diethyl ether for 3h; Heating;85%
19013-37-7

dimethyl 3-methylglutarate

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether85%
55289-53-7

1,3-diacetoxy-2-methylpropane

A

2163-42-0

2-methyl-1.3-propanediol

B

119786-13-9

(2R)-acetic acid 3-hydroxy-2-methyl-propyl ester

Conditions
ConditionsYield
In water Pseudomonas fluorescens lipase (PFL);A n/a
B 38%
16002-19-0

2-methyl-1,3-propanedialdehyde

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
With lithium aluminium tetrahydride35%
50-00-0

formaldehyd

119-61-9

benzophenone

60-29-7

diethyl ether

A

77-85-0

2-(hydroxymethyl)-2-methylpropane-1,3-diol

B

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
Irradiation;
50-00-0

formaldehyd

119-61-9

benzophenone

60-29-7

diethyl ether

A

77-85-0

2-(hydroxymethyl)-2-methylpropane-1,3-diol

B

2163-42-0

2-methyl-1.3-propanediol

C

116-09-6

hydroxy-2-propanone

Conditions
ConditionsYield
Sonnenlicht.Irradiation;
50-00-0

formaldehyd

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
With benzophenone; diethyl ether; water Irradiation.mit UV-Licht;
64809-29-6

methyl 3-hydroxy-2-methylpropanoate

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
With lithium aluminium tetrahydride; diethyl ether
55289-53-7

1,3-diacetoxy-2-methylpropane

141-52-6

sodium ethanolate

2163-42-0

2-methyl-1.3-propanediol

Conditions
ConditionsYield
With ethanol

2-Methyl-1,3-propanediol Specification

The CAS registry number of 2-Methyl-1,3-propanediol is 2163-42-0. The IUPAC name is 2-methylpropane-1,3-diol. Its EINECS registry number is 412-350-5. In addition, the molecular formula is C4H10O2 and the molecular weight is 90.121. It belongs to the classes of  Alcohols; Monomers; Polymer Science. What's more, it is a kind of colourless liquid.

Physical properties about this chemical are: (1)ACD/LogP: -0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.69; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.01; (8)ACD/KOC (pH 7.4): 10.01; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 23.6 cm3; (15)Molar Volume: 89.9 cm3; (16)Polarizability: 9.35×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.001 g/cm3; (19)Flash Point: 102.5 °C; (20)Enthalpy of Vaporization: 53.21 kJ/mol; (21)Boiling Point: 221.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0225 mmHg at 25°C.

Preparation of 2-Methyl-1,3-propanediol: This chemical can be prepared by methylmalonic acid diethyl ester. The reaction will need reagent LiAlH4 and solvent diethyl ether. The reaction time is 3 hours with heating and the yield is about 85%.

2-Methyl-1,3-propanediol can be prepared by methylmalonic acid diethyl ester

Uses of 2-Methyl-1,3-propanediol: It can react with acetic acid anhydride to produce 1,3-diacetoxy-2-methyl-propane. The reaction is a kind of acetylation reaction. It will need reagent pyridine and the yield is about 100%.

2-Methyl-1,3-propanediol can react with acetic acid anhydride to produce 1,3-diacetoxy-2-methyl-propane

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If anarchic license, do not put this material into surroundings.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCC(C)CO
(2)InChI: InChI=1/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
(3)InChIKey: QWGRWMMWNDWRQN-UHFFFAOYAI

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