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Solketal

CAS: 100-79-8 | C6H12O3

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 100-79-8
Molecular Formula: C6H12O3
Molecular Weight: 132.159 g/mol

Names and Synonyms:

Solketal
(2,2-Dimethyl-[1,3]-dioxolan-4-yl)methanol
Acetone glyceryl acetal
NSC 59720
Racemic solketal
(RS)-Solketal
Acetone monoglycerol ketal
Glycerin isopropylidene ether
1,2-Isopropylideneglycerin
2,2-Dimethyl-4-hydroxymethyldioxolane
α,β-Isopropylideneglycerol
GIE
2-Dimethyl-4-oxymethyl-1,3-dioxolane
2,2-Dimethyl-5-hydroxymethyl-1,3-dioxolane
2,2-Dimethyl-1,3-dioxolane-4-methanol
DL-1,2-Isopropylidene glycerol
DL-1,2-Isopropylideneglycerol
2,2-Dimethyldioxolane-4-methanol
Isopropylideneglycerin
2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolan
Glycerin acetone ketal
1,2-O,O-Isopropylideneglycerin
2,2-Dimethyl-1,3-dioxolan-4-methanol
1,2-O-Isopropylideneglycerol
2,3-O-Isopropylideneglycerol
2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane
Solketal
Isopropylidene glycerol
Augeo MC
Solketol
Augeo 191
4-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxolane
(±)-Glycerol 1,2-acetonide
DL-Isopropylideneglycerol
Acetone glycerin ketal
2,2-Dimethyl-1,3-dioxolane-5-methanol
Glycerol α,β-isopropylidene ether
2,2-Dimethyl-1,3-dioxolan-4-ylmethanol
2,3-Isopropylideneglycerol
Glycerol acetonide
Glycerol dimethylketal
1,3-Dioxolane-4-methanol, 2,2-dimethyl-
Augeo Clean Multi
Augeo SL 191
1,2-O-Isopropylidene-rac-glycerol
(±)-1,2-O-Isopropylideneglycerol
(4RS)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(±)-2,2-Dimethyl-1,3-dioxolane-4-methanol
1,2-Isopropylideneglycerol
2,3-(Isopropylidenedioxy)propanol
Glycerolacetone

Identifiers:

SMILES:
CC1(C)OCC(CO)O1
InChI:
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 132.16 g/mol Legacy Database
density 1.06 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Solketal None Legacy Database
cas-boiling-point 188 °C None Legacy Database
cas-canonical-smile OCC1OC(OC1)(C)C None Legacy Database
cas-density 1.06 g/cm3 None Legacy Database
cas-inchi InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3 None Legacy Database
cas-inchi-key InChIKey=RNVYQYLELCKWAN-UHFFFAOYSA-N None Legacy Database
cas-melting-point -26.4 °C None Legacy Database
cas-name Solketal None Legacy Database
wikipedia-name Solketal None Legacy Database
LogP 0.13020000000000004 RDKit

Molecular

Property Value Source
Molecular Weight 132.159 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 132.078644244 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 9 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 3 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 1 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 38.69 Ų RDKit

Molar

Property Value Source
Molar Refractivity 31.98979999999998 RDKit

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