3,4-dimethoxy(3-13C)benzaldehyde; 3,4-dimethoxy(4-13C)benzaldehyde

• ChemBase ID: 136121
• Molecular Formular: C18H20O6
• Molecular Mass: 334.33310968
• Monoisotopic Mass: 334.13269804
• SMILES: COc1ccc(c[13c]1OC)C=O.COc1cc(cc[13c]1OC)C=O
• Canonical SMILES: COc1cc(C=O)cc[13c]1OC.CO[13c]1cc(C=O)ccc1OC
• InChI: InChI=1S/2C9H10O3/c2*1-11-8-4-3-7(6-10)5-9(8)12-2/h2*3-6H,1-2H3/i9+1;8+1
• InChIKey: IKVLXQPHBOOUND-ZXAVZGKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy(3-^1^3C)benzaldehyde; 3,4-dimethoxy(4-^1^3C)benzaldehyde
• IUPAC Traditional name: 3,4-dimethoxy(3-^1^3C)benzaldehyde; 3,4-dimethoxy(4-^1^3C)benzaldehyde
• Synonyms: 3,4-Dimethoxybenz-3,4-13C1-aldehyde; Veratraldehyde-3,4-13C1; 3,4-二甲氧基苯甲-3,4-13C1-醛; 藜芦醛-3,4-13C1

Database IDs

• PubChem SID: 162230392
• PubChem CID: 71309609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3704057
• LogD (pH = 7.4): 1.3704057
• Log P: 1.3704057
• Molar Refractivity: 45.5684 cm^3
• Polarizability: 17.267344 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43 °C(lit.)
• Boiling Point: 281 °C(lit.)
• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 167.17 by atom % calculation
• Empirical Formula (Hill Notation): 13CC8H10O3

DETAILS

Sigma Aldrich - 603589

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.