4-(2H-1,3-benzodioxol-5-yl)butan-2-one

• ChemBase ID: 110889
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: CC(=O)CCc1ccc2OCOc2c1
• Canonical SMILES: CC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3
• InChIKey: TZJLGGWGVLADDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)butan-2-one
• IUPAC Traditional name: piperonyl acetone
• Synonyms: 4-(1,3-Benzodioxol-5-yl)-2-butanone; 3,4-(Methylenedioxy)benzylacetone; 4-(3,4-Methylenedioxy)phenyl-2-butanone; PIPERONYLIDENEACETONE; 4-(benzo[d][1,3]dioxol-5-yl)butan-2-one; Piperonyl acetone; 4-(3,4-Methylenedioxyphenyl)-2-butanone; 4-(3,4-亚甲基 双氧)苯基-2-丁酮; 胡椒基丙酮; 4-(3,4-亚甲基二氧苯基)-2-丁酮

Database IDs

• CAS Number: 3160-37-0; 55418-52-5
• EC Number: 259-630-1
• MDL Number: MFCD00016910
• Beilstein Number: 169843
• PubChem SID: 162096186; 24901269
• PubChem CID: 62098
• FEMA ID: 2701
• Council of Europe Number: 165
• Flavis Number: 7.031

CALCULATED PROPERTIES

• Acid pKa: 19.591524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0084217
• LogD (pH = 7.4): 2.0084217
• Log P: 2.0084217
• Molar Refractivity: 51.2846 cm^3
• Polarizability: 20.234234 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53°C; 49-54 °C(lit.)
• Boiling Point: 164-165°C/12mm; 176 °C/17 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Organoleptic: floral; sweet; woody

Safety Information

• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 98%
• Empirical Formula (Hill Notation): C11H12O3

DETAILS

MP Biomedicals - 05216845

MP Biomedicals Rare Chemical collection