CAS No.2163-42-0,2-METHYL-1,3-PROPANEDIOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2163-42-0
Name:	2-METHYL-1,3-PROPANEDIOL
Article Data:	47

Formula:	C₄H₁₀O₂
Molecular Weight:	90.1222
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;
EINECS:	412-350-5
Density:	1.001 g/cm³
Melting Point:	-91 °C(lit.)
Boiling Point:	221.2 °C at 760 mmHg
Flash Point:	102.5 °C
Appearance:	colourless liquid
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	40.46000
LogP:	-0.39290

Synthetic route

: 3513-81-3
2-(Hydroxymethyl)allyl alcohol

: 2163-42-0
2-methyl-1.3-propanediol

Conditions

Conditions	Yield
With hydrogen at 60℃; under 15001.5 Torr;	97%

: 609-08-5
Diethyl methylmalonate

: 2163-42-0
2-methyl-1.3-propanediol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether	90%
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

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether	85%

: 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

Conditions	Yield
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

Conditions	Yield
With lithium aluminium tetrahydride	35%

: 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

Conditions	Yield
Irradiation;

...Expand

: 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

Conditions	Yield
Sonnenlicht.Irradiation;

...Expand

: 50-00-0
formaldehyd

: 2163-42-0
2-methyl-1.3-propanediol

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With ethanol

Raw Materials

141-52-6

75-24-1

75-07-0

60-29-7

50-00-0

16002-19-0

38433-80-6

513-42-8

Downstream Products

516-05-2

612-58-8

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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