2-PROPYL-4-METHYL-1,3-DIOXOLANE structure

3D Mol Similar

2-PROPYL-4-METHYL-1,3-DIOXOLANE

: Iupac Name：4-methyl-2-propyl-1,3-dioxolane; CAS No.: 4352-99-2; Molecular Weight：130.187; Modify Date.: 2022-11-29 12:59

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2-PROPYL-4-METHYL-1,3-DIOXOLANE; 1.2 Synonyms; 1,3-Dioxolane, 4-methyl-2-propyl- 1,3-Dioxolane, 4-methyl-2-propyl, trans 1,3-Dioxolane,4-methyl-2-propyl,cis 2-Propyl-4-methyl-1,3-dioxolane, mixture of isomers 4-methyl-2-propyl-1,3-dioxolane BUTRALDEHYDE PROPYLENEGLYCOL ACETAL BUTYRALDEHYDE-PROPYLENEGLYCOL-ACETAL cis/trans 2-propyl-4-methyl-1,3-dioxolane trans 2-propyl-4-methyl-1,3-dioxolane; View all

1.3 CAS No.: 4352-99-2

1.4 CID: 98218

1.5 EINECS(EC#): 224-420-0

1.6 Molecular Formula: C7H14O2 (isomer)

1.7 Inchi: InChI=1S/C7H14O2/c1-3-4-7-8-5-6(2)9-7/h6-7H,3-5H2,1-2H3

1.8 InChIkey: WRTYJFJOOTWPJP-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCC1OCC(O1)C

1.10 Isomers Smiles: CCCC1OCC(O1)C

2. Properties

2.1 Density: 0.906 g/mL at 25 °C(lit.)

2.1 Boiling point: 137 °C(lit.)

2.1 Refractive index: n20/D 1.412(lit.)

2.1 Flash Point: 89 °F

2.1 Precise Quality: 130.09900

2.1 PSA: 18.46000

2.1 logP: 1.54790

3. Safety and Handling

3.1 Symbol: GHS02, GHS07

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: 10-36

3.1 Safety Statements: 26

3.1 Hazard Declaration: H226-H319

3.1 RIDADR: UN 1993 3/PG 3

3.1 Caution Statement: P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Synthesis Route

4352-99-2Total: 4 Synthesis Route

57-55-6 965 Suppliers

123-72-8 90 Suppliers

4352-99-2 3 Suppliers

Literatures:
Huirong, Yang; Yingde, Li Bina Cui Synthetic Communications, 1998 , vol. 28, # 7 p. 1233 - 1238
Yield: ~82%

57-55-6 965 Suppliers

123-72-8 90 Suppliers

4352-99-2 3 Suppliers

71-36-3 61 Suppliers

Literatures:
WO2011/104719 A1, ; Page/Page column 21; 24 ;
Yield: ~12%

57-55-6 965 Suppliers

123-72-8 90 Suppliers

4352-99-2 3 Suppliers

15821-83-7 11 Suppliers

Literatures:
Tulchinsky, Michael L.; Briggs, John R.; Rand, Cynthia L. Patent: US2010/48940 A1, 2010 ; Location in patent: Page/Page column 7-8 ;
Yield: ~12%

View all

6. Precursor and Product

precursor:

57-55-6

123-72-8

product :

20614-15-7

15821-83-7

5131-66-8

7. Other Information

7.0 Use Classification: Food additives -> Flavoring Agents

8. Computational chemical data

Molecular Weight: 130.187g/mol
Molecular Formula: C₇H₁₄O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.6
Exact Mass: 130.099379685
Monoisotopic Mass: 130.099379685
Complexity: 83
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 18.5
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAiAAAEAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==