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5-Ethyl-1,3-dioxane-5-methanol

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Name

5-Ethyl-1,3-dioxane-5-methanol

EINECS 225-967-8
CAS No. 5187-23-5 Density 1.09 g/mL at 25 °C(lit.)
PSA 38.69000 LogP 0.37940
Solubility N/A Melting Point N/A
Formula C7H14O3 Boiling Point 104-105 °C5 mm Hg(lit.)
Molecular Weight 146.186 Flash Point >230 °F
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36
Molecular Structure Molecular Structure of 5187-23-5 (5-Ethyl-1,3-dioxane-5-methanol) Hazard Symbols Xi
Synonyms

m-Dioxane-5-methanol,5-ethyl- (7CI,8CI);(5-Ethyl[1,3]dioxan-5-yl)methanol;5-(Hydroxymethyl)-5-ethyl-1,3-dioxane;5-Ethyl-1,3-dioxan-5-methanol;5-Ethyl-1,3-dioxane-5-methanol;5-Ethyl-5-(hydroxymethyl)-1,3-dioxane;5-Ethyl-m-dioxane-5-methanol;Formaldehyde mono(1,1,1-trimethylolpropane)acetal;

Article Data 7

5-Ethyl-1,3-dioxane-5-methanol Synthetic route

50-00-0

formaldehyd

77-99-6

1,1,1-tri(hydroxymethyl)propane

5187-23-5

5-ethyl-1,3-dioxane-5-methanol

Conditions
ConditionsYield
With cationite KU-2 In benzene Reflux; Dean-Stark;97%
With toluene-4-sulfonic acid In toluene for 4h; Heating;95%
With toluene-4-sulfonic acid In toluene for 4h; Heating;95%
With toluene-4-sulfonic acid In tetrahydrofuran for 3h; Reflux;93%
With toluene-4-sulfonic acid
109-87-5

Dimethoxymethane

77-99-6

1,1,1-tri(hydroxymethyl)propane

5187-23-5

5-ethyl-1,3-dioxane-5-methanol

Conditions
ConditionsYield
With toluene-4-sulfonic acid; lithium bromide In dichloromethane at 20℃; for 0.416667h;88%
Reaxys ID: 11464418

Reaxys ID: 11464418

A

77-99-6

1,1,1-tri(hydroxymethyl)propane

B

23235-61-2

3,3,7,7-tetra(hydroxymethyl)-5-oxanonane

C

5187-23-5

5-ethyl-1,3-dioxane-5-methanol

Conditions
ConditionsYield
With toluene-4-sulfonic acid In water at 90℃; for 6h;A n/a
B 5.9 g
C n/a
With toluene-4-sulfonic acid In water at 90℃; for 6h;A n/a
B 15.2 g
C n/a
5187-23-5

5-ethyl-1,3-dioxane-5-methanol

292638-85-8

acrylic acid methyl ester

5-acryloxymethyl-5-ethyl-1,3-dioxacyclohexane

Conditions
ConditionsYield
With dioctyltin(IV) oxide; 4-methoxy-phenol In hexane at 75 - 90℃;94.1%
With dioctyltin(IV) oxide; 4-methoxy-phenol In hexane at 75 - 90℃; under 760.051 Torr; for 25h;88%
5187-23-5

5-ethyl-1,3-dioxane-5-methanol

75-36-5

acetyl chloride

Acetic acid 5-ethyl-[1,3]dioxan-5-ylmethyl ester

Conditions
ConditionsYield
With triethylamine In chloroform90%
5187-23-5

5-ethyl-1,3-dioxane-5-methanol

616-38-6

carbonic acid dimethyl ester

methyl (5-ethyl-1,3-dioxan-5-yl)methyl carbonate

Conditions
ConditionsYield
With dimanganese decacarbonyl at 180℃; for 1h; Autoclave;84%
5187-23-5

5-ethyl-1,3-dioxane-5-methanol

74-86-2

acetylene

1159490-98-8

5-ethyl-5-vinyloxymethyl-1,3-dioxane

Conditions
ConditionsYield
With potassium hydroxide at 110 - 125℃; under 9120.61 Torr; for 2h;80%
5187-23-5

5-ethyl-1,3-dioxane-5-methanol

79-10-7

acrylic acid

5-acryloxymethyl-5-ethyl-1,3-dioxacyclohexane

Conditions
ConditionsYield
With methanesulfonic acid; hydroquinone In hexane at 90℃; under 760.051 Torr; for 15h;60%
4669-59-4

bis(diethylamino)dimethylsilane

5187-23-5

5-ethyl-1,3-dioxane-5-methanol

dimethyl(5-ethyl-1,3-dioxacyclohexyl)-5-methoxysilane

Conditions
ConditionsYield
In 1,4-dioxane Heating;48%
5187-23-5

5-ethyl-1,3-dioxane-5-methanol

814-68-6

acryloyl chloride

5-acryloxymethyl-5-ethyl-1,3-dioxacyclohexane

Conditions
ConditionsYield
With triethylamine In chloroform for 0.5h;
With triethylamine In chloroform

5-Ethyl-1,3-dioxane-5-methanol Specification

This chemical is called 5-Ethyl-1,3-dioxane-5-methanol, and its IUPAC name is (5-ethyl-1,3-dioxan-5-yl)methanol. With the molecular formula of C7H14O3, its molecular weight is 146.18. The CAS registry number of this chemical is 5187-23-5, and its product categories are Alcohols; C7 to C8; Oxygen Compounds. In addition, this chemical should be stored sealed in the cool and dry plcace.

Other characteristics of the 5-Ethyl-1,3-dioxane-5-methanol can be summarised as followings: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.29; (4)ACD/LogD (pH 7.4): -0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.6; (8)ACD/KOC (pH 7.4): 16.6; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 37.11 cm3; (15)Molar Volume: 143.1 cm3; (16)Polarizability: 14.71×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Flash Point: 101.7 °C; (19)Enthalpy of Vaporization: 52.78 kJ/mol; (20)Boiling Point: 217.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0284 mmHg at 25°C.

Production method of this chemical: The 5-Ethyl-1,3-dioxane-5-methanol could be obtained the reactants of dimethoxymethane and 2-ethyl-2-hydroxymethyl-propane-1,3-diol , the reagents of LiBr, TsOH, and the solvent of CH2Cl2. The yield is 88 %. In addition, this reaction should be taken for 25 minutes at the temperature of 20 °C. 

Uses of this chemical: The 5-Ethyl-1,3-dioxane-5-methanol could react with acetyl chloride, and obtain the acetic acid 5-ethyl-[1,3]dioxan-5-ylmethyl ester. This reaction needs the reagent of triethylamine, and the solvent of CHCl3. The yield is 90 %.

You can still convert the following datas into molecular structure: 
1.SMILES: OCC1(CC)COCOC1
2.InChI: InChI=1/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3
3.InChIKey: BGFBWRWYROQISE-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 2gm/kg (2000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
International Journal of Toxicology. Vol. 16(Suppl,

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