(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecanedioic acid

• ChemBase ID: 136074
• Molecular Formular: C12H22O4
• Molecular Mass: 242.21253806
• Monoisotopic Mass: 242.19206724
• SMILES: [13CH2]([13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O)[13CH2][13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: TVIDDXQYHWJXFK-WCGVKTIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9,10,11,12-^1^3C₁₂)dodecanedioic acid
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9,10,11,12-^1^3C₁₂)dodecanedioic acid
• Synonyms: Dodecanedioic acid-13C12; 十二烷二酸-13C12

Database IDs

• CAS Number: 1173019-20-9
• MDL Number: MFCD09842662
• PubChem SID: 162230345
• PubChem CID: 71309580

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8464553
• LogD (pH = 7.4): -1.6718148
• Log P: 3.1580663
• Molar Refractivity: 60.345 cm^3
• Polarizability: 23.89632 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 242.09 by atom % calculation
• Linear Formula: HO213C(13CH2)1013CO2H

DETAILS

Sigma Aldrich - 659525

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.