Basic information
- Standard SMILES
CC1(C)OCC(CO)O1- InChIKey
RNVYQYLELCKWAN-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Overview
RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Solketal
- IUPAC
- (2,2-dimethyl-1,3-dioxolan-4-yl)methanol
- English name
- 2,2-Dimethyl-1,3-dioxolane-4-methanol
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
Solketal100-79-82,2-Dimethyl-1,3-dioxolane-4-methanolGlycerolacetoneGlycerol dimethylketalDioxolanIsopropylidene glycerolGlycerol acetonide2,3-Isopropylideneglycerol1,3-Dioxolane-4-methanol, 2,2-dimethyl-Acetone monoglycerol ketalAcetone glycerol
Show more names
ISOPROPYLIDENEGLYCEROLisopropylideneglycerolacetonideGIEAUGEOISOPROPYLIDENGLYCEROLAcetone glycerol ketal
Glycerinisopropylidene ether2,3-O-Isopropylideneglycerol2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolaneAcetone, cyclic (hydroxymethyl)ethylene acetal3XK098O8ZWNSC-59720DTXSID90218452,3-Isopropylidene-sn-glycerol
Database identifiers
- CAS
100-79-8- PubChem CID
- 7528
- DTXSID
DTXSID9021845- ChEMBL
CHEMBL3342436- UNII
- 3XK098O8ZW
- EC Number
- 202-888-7
- Nikkaji
- J20.693H
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 100
Experimental & physicochemical properties
Chemical ClassesIndustrial compound
SolventsSolvents -> Other Solvents
FragrancesFragrance Ingredient (1,3-Dioxolane-4-methanol, 2,2-dimethyl) -> IFRA transparency List
Density
Relative density (water = 1): 1.06
1.065 @25 °C
SolubilitySolubility in water: miscible
Flash Point80 °C c.c.
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Boiling Point
188-189 °C
75 °C @760 [mm Hg]
Melting Point-26.4 °C
Vapor DensityRelative vapor density (air = 1): 4.6
Vapor Pressure
107.0 [mmHg]
70 [mm Hg] @20 °C
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
Physicochemical properties
- Melting point
- -27 ℃ · -27℃
- Boiling point
- 189 · 189-191 °C
- Density
- 1.066 g/mL · 1.066 g/mL at 20 °C(lit.)
- vapor pressure
- 34 Pa · 34Pa at 20℃
- refractive index
- 20 · n20/D 1.434
- Flash point
- 176 °F · 176 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 172 g/l · 172g/l soluble
- form
- Liquid
- pka
- 14.2 · 14.20±0.10(Predicted)
- color
- Clear colorless
- PH
- 4 · 4.0-7.5 (H2O)
- optical activity
- 4.1 ° · 4.1°(C=1.00 g/100mL, ETOH, 20°C, 589nm)
- Water Solubility
- miscible
- Merck
- 14 · 14,5213
- BRN
- 104465 · 104465
- Cosmetics Ingredients Functions
- HAIR CONDITIONING
- InChI
- 1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
- InChIKey
- RNVYQYLELCKWAN-UHFFFAOYSA-N
- SMILES
- CC1(C)OCC(CO)O1
- LogP
- 0.3 at · 0.3 at 20℃
- CAS DataBase Reference
- 100 · 100-79-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 XK098O8ZW · 3XK098O8ZW
- NIST Chemistry Reference
- 1 · 1,3-Dioxolane-4-methanol, 2,2-dimethyl-(100-79-8)
- EPA Substance Registry System
- 1 · 1,3-Dioxolane-4-methanol, 2,2-dimethyl- (100-79-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 23 · 23-24/25-36-26
- WGK Germany
- 2 · 2
- RTECS
- 400000 · JI0400000
- F
- 10 · 10
- TSCA
- TSCA listed
- HS Code
- 29329970 · 29329970
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Repr · Eye Irrit. 2Repr. 2
- Toxicity
- 50 in · LD50 in rats (g/kg): 7 orally; 3 i.p. (Perez)
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (7 of 353) of reports.
Warning
H315 (14.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 353 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,3-Dioxolane-4-methanol, 2,2-dimethyl-
1,3-Dioxolane-4-methanol, 2,2-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Dioxolane-4-methanol, 2,2-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 24-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12258
Isopropylidene glycerol: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible. Above 80 °C explosive vapour/air mixtures may be formed.
Hazards SummaryAn eye irritant; Causes change in heart rate and blood pressure in intravenous lethal-dose studies of rats and rabbits; [RTECS] An eye irritant; [ICSC] May cause irritation; [Alfa Aesar MSDS] See 1,3-Dioxolane.
EPA Safer ChemicalChemical: 2,2-dimethyl-1,3-Dioxolane-4-methanol
Chemical DangersReacts with oxidants.
Hazard Classes and CategoriesSkin Irrit. 2 (14.7%)
Safety & protection
Fire FightingUse water spray, alcohol-resistant foam, carbon dioxide.
First Aid Measures
Remove contaminated clothes. Rinse skin with plenty of water or shower.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Do NOT induce vomiting.
Safe StorageSeparated from strong oxidants. Ventilation along the floor.
Spillage DisposalCollect leaking and spilled liquid in sealable containers as far as possible. Wash away remainder with plenty of water.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. Above 80 °C use a closed system and ventilation.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT GENERATION OF MISTS!
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureThe substance is irritating to the eyes.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation of its aerosol.
Signs and SymptomsRedness.
ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- JI0400000
- hs_code
- 29329970
- Toxicity
- LD50 in rats (g/kg): 7 orally; 3 i.p. (Perez)
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25-36-26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Repr. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313
Chemistry & industry
Uses & manufacturing
UsesUsed as solvent, plasticizer, and pharmaceutical aid (solubilizing and suspending agent); [Merck Index]
U.S. Production2023: 25,000,000 - <40,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 27 consumer products that contain 2,2-Dimethyl-1,3-dioxolane-4-methanol in the following categories is provided:
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
Fragrance Ingredients
General Manufacturing Information
Plastics Material and Resin Manufacturing
1,3-Dioxolane-4-methanol, 2,2-dimethyl-: ACTIVE
Applications
UsesSolketal is useful for synthesis of mono-, di- and triglycerides. It is used as the starting reagent for synthesis of tulipaline derivatives. It acts as a fuel additive in gasoline. It is an inhibitor of Methyl ethyl ketone .
UsesDL-1,2-Isopropylideneglycerol was used as the starting reagent for synthesis of tulipaline derivatives.
UsesA MEK inhibitor
General DescriptionDL-1,2-Isopropylideneglycerol undergoes effective isopropylidenation and deprotection reaction catalyzed by phosphotungstic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
239 records
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