3-[3,4-dihydroxy(1,2,3,4,5,6-13C6)phenyl](1,2,3-13C3)prop-2-enoic acid

• ChemBase ID: 136153
• Molecular Formular: C9H8O4
• Molecular Mass: 189.09131354
• Monoisotopic Mass: 189.07245228
• SMILES: [13cH]1[13cH][13c]([13c]([13cH][13c]1/[13CH]=[13CH]/[13C](=O)O)O)O
• Canonical SMILES: O[13C](=O)/[13CH]=[13CH]/[13c]1[13cH][13cH][13c]([13c]([13cH]1)O)O
• InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: QAIPRVGONGVQAS-RIQGLZQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,4-dihydroxy(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)prop-2-enoic acid
• IUPAC Traditional name: 3-[3,4-dihydroxy(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)prop-2-enoic acid
• Synonyms: 3,4-Dihydroxycinnamic acid-13C9; Caffeic acid-13C9; 3,4-二羟基肉桂酸-13C9; 咖啡酸-13C9

Database IDs

• CAS Number: 1173097-51-2
• MDL Number: MFCD12546048
• PubChem SID: 162230424
• PubChem CID: 71309625

CALCULATED PROPERTIES

• Acid pKa: 3.8438394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.13098148
• LogD (pH = 7.4): -1.7184366
• Log P: 1.5289556
• Molar Refractivity: 47.0217 cm^3
• Polarizability: 17.452097 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-213 °C (dec.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-36/37/38-40-68
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 189.00 by atom % calculation
• Empirical Formula (Hill Notation): 13C9H8O4

DETAILS

Sigma Aldrich - 706337

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.