4-methyl-2-phenyl-1,3-dioxolane

• ChemBase ID: 147526
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC1COC(O1)c1ccccc1
• Canonical SMILES: CC1COC(O1)c1ccccc1
• InChI: InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
• InChIKey: CDIKGISJRLTLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1,3-dioxolane
• IUPAC Traditional name: 4-methyl-2-phenyl-1,3-dioxolane
• Synonyms: 4-Methyl-2-phenyl-1,3-dioxolane; Benzaldehyde propylene glycol acetal, mixture of isomers; 4-Methyl-2-phenyl-1,3-dioxolane; 4-甲基-2-苯基-1,3-二氧戊环; 苯甲醛丙二醇缩醛

Database IDs

• CAS Number: 2568-25-4
• EC Number: 219-906-4
• MDL Number: MFCD00059732
• PubChem SID: 162241714; 24900867
• PubChem CID: 595928
• FEMA ID: 2130
• Council of Europe Number: 2226
• Flavis Number: 6.032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.372975
• LogD (pH = 7.4): 2.372975
• Log P: 2.372975
• Molar Refractivity: 45.856 cm^3
• Polarizability: 18.338095 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.065 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)

Safety Information

• RTECS: JI3870000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥95%; 95+%
• Grade: Kosher
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - W213004

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum