methyl 3-(dodeca-1,3,5,7,9,11-hexayn-1-yl)-4-hydroxy(1,2,4,5,6-13C5)benzoate

• ChemBase ID: 157445
• Molecular Formular: C20H8O3
• Molecular Mass: 301.23899419
• Monoisotopic Mass: 301.06411831
• SMILES: COC(=O)[13c]1[13cH][13cH][13c](c([13cH]1)C#CC#CC#CC#CC#CC#C)O
• Canonical SMILES: C#CC#CC#CC#CC#CC#Cc1[13cH][13c]([13cH][13cH][13c]1O)C(=O)OC
• InChI: InChI=1S/C20H8O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-16-18(20(22)23-2)14-15-19(17)21/h1,14-16,21H,2H3/i14+1,15+1,16+1,18+1,19+1
• InChIKey: CALSPOQDVGNYIM-LLCBSLLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(dodeca-1,3,5,7,9,11-hexayn-1-yl)-4-hydroxy(1,2,4,5,6-^1^3C₅)benzoate
• IUPAC Traditional name: methyl 3-(dodeca-1,3,5,7,9,11-hexayn-1-yl)-4-hydroxy(1,2,4,5,6-^1^3C₅)benzoate
• Synonyms: 4-Hydroxybenzoic acid methyl ester-ring-13C6 solution; Methyl paraben-ring-13C6 solution; Methyl 4-hydroxybenzoate-ring-13C6 solution; 对羟基安息香甲酯-环-13C 溶液; 对羟基苯甲酸甲酯-环-13C 溶液; 4-羟基苯甲酸甲酯-环-13C 溶液

Database IDs

• EC Number: 200-662-2
• PubChem SID: 162251582
• PubChem CID: 71312497

CALCULATED PROPERTIES

• Acid pKa: 7.8999176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1914997
• LogD (pH = 7.4): 4.074892
• Log P: 4.1932125
• Molar Refractivity: 88.0535 cm^3
• Polarizability: 30.856571 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 11-36-66-67
• Safety Statements: 9-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Concentration: 10 μg/mL in acetone
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): 13C6C2H8O3

DETAILS

Sigma Aldrich - 32556

General description
Certan Vial