3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanal

• ChemBase ID: 148087
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: CC(Cc1ccc2c(c1)OCO2)C=O
• Canonical SMILES: O=CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3
• InChIKey: BOPPSUHPZARXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanal
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-methylpropanal
• Synonyms: 2-Methyl-3-(3,4-methylenedioxyphenyl)-propanal; 2-Methyl-3-(3,4-methylenedioxyphenyl)propanal; 2-甲基-3-(3,4-亚甲基二氧苯基)-丙醛

Database IDs

• CAS Number: 1205-17-0
• EC Number: 214-881-6
• MDL Number: MFCD00067053
• PubChem SID: 162242264; 24902096
• PubChem CID: 64805
• FEMA ID: 4599

CALCULATED PROPERTIES

• Acid pKa: 17.951422
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0631664
• LogD (pH = 7.4): 2.0631664
• Log P: 2.0631664
• Molar Refractivity: 51.3826 cm^3
• Polarizability: 20.2342 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 282 °C(lit.)
• Flash Point: >100 °C; >212 °F
• Density: 1.162 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5335(lit.)
• Organoleptic: floral; herbaceous

Safety Information

• 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

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C11H12O3

DETAILS

Sigma Aldrich - W523909

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum