Product Name

  • Name

    2-methyl-2-(1-methylpropyl)propane-1,3-diol

  • EINECS 212-387-5
  • CAS No. 813-60-5
  • Article Data8
  • CAS DataBase
  • Density 0.937 g/cm3
  • Solubility
  • Melting Point
  • Formula C8H18O2
  • Boiling Point 226.389 °C at 760 mmHg
  • Molecular Weight 146.23
  • Flash Point 98.205 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 813-60-5 (2-methyl-2-(1-methylpropyl)propane-1,3-diol)
  • Hazard Symbols
  • Synonyms 1,3-Propanediol,2-sec-butyl-2-methyl- (6CI,7CI,8CI);2-Methyl-2-sec-butyl-1,3-propanediol;2-sec-Butyl-2-methyl-1,3-propanediol;NSC 74471;
  • PSA 40.46000
  • LogP 1.02340

Synthetic route

ethyl 2,3-dimethyl-2-carboethoxypentanoate
64770-18-9

ethyl 2,3-dimethyl-2-carboethoxypentanoate

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
With lithium aluminium tetrahydride; diethyl ether
formaldehyd
50-00-0

formaldehyd

2,3-dimethylvaleraldehyde
32749-94-3

2,3-dimethylvaleraldehyde

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
With sodium carbonate
With potassium hydroxide In ethanol hydroxymethylation;
With water; sodium hydroxide at 80℃;277 g
With sodium hydroxide In water at 0.8℃;277 g
(E)-3-methyl-2-pentene
616-12-6

(E)-3-methyl-2-pentene

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / (Ph3P)3Rh(CO)H
2: KOH / ethanol
View Scheme
2-ethyl-1-butanol
97-95-0

2-ethyl-1-butanol

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: H+ / Heating
2: H2 / (Ph3P)3Rh(CO)H
3: KOH / ethanol
View Scheme
1-methoxy-2,3-dimethyl-pentan-2-ol
3944-77-2

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

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: ion-exchange resin + form>
2: aq. Na2CO3
View Scheme
3-sec-butyl-3-methyl-oxirane-2-carboxylic acid methyl ester
72569-66-5

3-sec-butyl-3-methyl-oxirane-2-carboxylic acid methyl ester

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sodium hydroxide / water / 80 - 90 °C / pH 2
2: 80 - 90 °C
3: sodium hydroxide; water / 80 °C
View Scheme
3-methylpent-3-en-2-one
565-62-8

3-methylpent-3-en-2-one

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: palladium on activated charcoal; hydrogen / 3.5 h / 85 °C / 7500.75 Torr / Large scale
2: sodium methylate / methanol; toluene / 5 h / 0 - 20 °C / Large scale
3: sodium hydroxide / water / 80 - 90 °C / pH 2
4: 80 - 90 °C
5: sodium hydroxide; water / 80 °C
View Scheme
Multi-step reaction with 4 steps
1.1: palladium on activated charcoal; hydrogen / 0.85 °C / 75.01 Torr / Large scale
2.1: sodium methylate / methanol; toluene / 3 h / 0 - 20 °C / Large scale
3.1: sodium hydroxide / water
3.2: 80 - 90 °C / pH 2
4.1: sodium hydroxide / water / 0.8 °C
View Scheme
3-methyl-pentan-2-one
565-61-7, 55156-16-6

3-methyl-pentan-2-one

2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: sodium methylate / methanol; toluene / 5 h / 0 - 20 °C / Large scale
2: sodium hydroxide / water / 80 - 90 °C / pH 2
3: 80 - 90 °C
4: sodium hydroxide; water / 80 °C
View Scheme
Multi-step reaction with 3 steps
1.1: sodium methylate / methanol; toluene / 3 h / 0 - 20 °C / Large scale
2.1: sodium hydroxide / water
2.2: 80 - 90 °C / pH 2
3.1: sodium hydroxide / water / 0.8 °C
View Scheme
2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

urethane
51-79-6

urethane

mebutamate
64-55-1

mebutamate

Conditions
ConditionsYield
With aluminum isopropoxide; toluene
With aluminum isopropoxide; xylene
With aluminum isopropoxide In xylene Heating;
With aluminum isopropoxide; toluene
With aluminum isopropoxide; xylene
2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

3,5-dimethyl-3-cyclohexenylcarboxaldehyde

3,5-dimethyl-3-cyclohexenylcarboxaldehyde

2-(3,5-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-1,3-dioxane

2-(3,5-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-1,3-dioxane

Conditions
ConditionsYield
With hydrogen cation Tollns reaction;
2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

1-(N-Acetyl-carbamoyloxy)-2-(N-acetyl-carbamoyloxymethyl)-2,3-dimethyl-pentan
25648-85-5

1-(N-Acetyl-carbamoyloxy)-2-(N-acetyl-carbamoyloxymethyl)-2,3-dimethyl-pentan

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Al(OiPr)3 / xylene / Heating
2: H2SO4
View Scheme
2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

2,3-Dimethyl-1-(N-propionyl-carbamoyloxy)-2-(N-propionyl-carbamoyloxymethyl)-pentan
25648-86-6

2,3-Dimethyl-1-(N-propionyl-carbamoyloxy)-2-(N-propionyl-carbamoyloxymethyl)-pentan

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Al(OiPr)3 / xylene / Heating
2: H2SO4
View Scheme
2-sec-butyl-2-methyl-propane-1,3-diol
813-60-5

2-sec-butyl-2-methyl-propane-1,3-diol

1-(N-Butyryl-carbamoyloxy)-2-(N-butyryl-carbamoyloxymethyl)-2,3-dimethyl-pentan
100624-29-1

1-(N-Butyryl-carbamoyloxy)-2-(N-butyryl-carbamoyloxymethyl)-2,3-dimethyl-pentan

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Al(OiPr)3 / xylene / Heating
2: H2SO4
View Scheme

2-Methyl-2-(1-methylpropyl)propane-1,3-diol Specification

The 2-Methyl-2-(1-methylpropyl)propane-1,3-diol, with the CAS registry number 813-60-5, is also known as 2-Methyl-2-sec-butyl-1,3-propanediol. Its EINECS number is 212-387-5. This chemical's molecular formula is C8H18O2 and molecular weight is 146.23. What's more, its systematic name is 2-sec-Butyl-2-methyl-1,3-propanediol.

Physical properties of 2-Methyl-2-(1-methylpropyl)propane-1,3-diol are: (1)ACD/LogP: 1.044; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.66; (6)ACD/BCF (pH 7.4): 3.66; (7)ACD/KOC (pH 5.5): 88.09; (8)ACD/KOC (pH 7.4): 88.09; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.106 cm3; (15)Molar Volume: 156.026 cm3; (16)Polarizability: 16.692×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.937 g/cm3; (19)Flash Point: 98.205 °C; (20)Enthalpy of Vaporization: 53.822 kJ/mol; (21)Boiling Point: 226.389 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC(C)(C(CC)C)CO
(2)Std. InChI: InChI=1S/C8H18O2/c1-4-7(2)8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3
(3)Std. InChIKey: MSRXHJALEMAKGB-UHFFFAOYSA-N

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