butyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

• ChemBase ID: 231465
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C13H16O4/c1-2-3-8-15-13(14)12-9-16-10-6-4-5-7-11(10)17-12/h4-7,12H,2-3,8-9H2,1H3
• InChIKey: JDJZCBAJNHKBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
• IUPAC Traditional name: butyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid butyl ester

Database IDs

• MDL Number: MFCD03970794
• PubChem SID: 164287375
• PubChem CID: 3710558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.646111
• LogD (pH = 7.4): 2.646111
• Log P: 2.646111
• Molar Refractivity: 61.488 cm^3
• Polarizability: 24.625822 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%