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Substance Name: 2,2-Dimethyl-1,3-dioxolane-4-methanol
RN: 100-79-8
UNII: 3XK098O8ZW
InChIKey: RNVYQYLELCKWAN-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Skin / Eye Irritant

Molecular Formula

  • C6-H12-O3

Molecular Weight

  • 132.158
 
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Names and Synonyms

Name of Substance

  • 2,2-Dimethyl-1,3-dioxolane-4-methanol

Synonyms

  • 1,2-Isopropylideneglycerin
  • 1,2-Isopropylideneglycerol
  • 1,2-O,O-Isopropylideneglycerin
  • 1,2-O-Isopropylideneglycerol
  • 2,2-Dimethyl-1,3-dioxolan-4-yl methanol
  • 2,2-Dimethyl-1,3-dioxolan-4-yl methanol [IUPAC]
  • 2,2-Dimethyl-1,3-dioxolane-4-methanol
  • 2,2-Dimethyl-4-(hydroxymethyl)-1,3-dioxacyclopentane
  • 2,2-Dimethyl-4-hydroxymethyldioxolane
  • 2,2-Dimethyl-4-oxymethyl-1,3-dioxolane
  • 2,2-Dimethyl-5-hydroxymethyl-1,3-dioxolane
  • 2,3-(Isopropylidenedioxy)propanol
  • 2,3-Isopropylideneglycerol
  • 4-Hydroxymethyl-2,2-dimethyl-1,3-dioxolane
  • 5-19-02-00362 (Beilstein Handbook Reference)
  • Acetone glycerol
  • Acetone monoglycerol ketal
  • Acetone, cyclic (hydroxymethyl)ethylene acetal
  • AI3-03547
  • alpha,beta-Isopropylideneglycerol
  • BRN 0104465
  • Dioxolan
  • EC 202-888-7
  • EINECS 202-888-7
  • GIE
  • Glycerinisopropylidene ether
  • Glycerol acetonide (VAN)
  • Glycerol dimethylketal
  • Glycerol, 1,2-O-isopropylidene
  • Glycerolacetone
  • Isopropylidene glycerol
  • NSC 59720
  • Solketal
  • UNII-3XK098O8ZW

Systematic Names

  • 1,3-Dioxolane-4-methanol, 2,2-dimethyl-
  • 2,2-Dimethyl-1,3-dioxolan-4-ylmethanol

Registry Numbers

CAS Registry Number

  • 100-79-8

FDA UNII

  • 3XK098O8ZW

Other Registry Numbers

  • 22323-83-7
  • 36543-79-0

System Generated Number

  • 0000100798

Structure Descriptors

InChI

1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3

InChIKey

RNVYQYLELCKWAN-UHFFFAOYSA-N

Smiles

O1[C@@H](COC1(C)C)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LDLo intravenous 8530ug/kg (8.53mg/kg) VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION

CARDIAC: CHANGE IN RATE

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION
Drugs under Experimental and Clinical Research. Vol. 9, Pg. 895, 1983.
rat LD50 intraperitoneal 3gm/kg (3000mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 820, 1989.
rat LD50 oral 7gm/kg (7000mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 820, 1989.
rat LDLo intravenous 3740ug/kg (3.74mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

CARDIAC: CHANGE IN RATE

VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION
Drugs under Experimental and Clinical Research. Vol. 9, Pg. 895, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.070 (none)   EST
Water Solubility 3.55E+04 mg/L 25 EST
Vapor Pressure 107 mm Hg 25 EXP
Henry's Law Constant 1.91E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.11E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.