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

• ChemBase ID: 157448
• Molecular Formular: C23H14O3
• Molecular Mass: 343.31873419
• Monoisotopic Mass: 343.1110685
• SMILES: CCCCOC(=O)[13c]1[13cH][13cH][13c](c([13cH]1)C#CC#CC#CC#CC#CC#C)O
• Canonical SMILES: CCCCOC(=O)[13c]1[13cH][13cH][13c](c([13cH]1)C#CC#CC#CC#CC#CC#C)O
• InChI: InChI=1S/C23H14O3/c1-3-5-7-8-9-10-11-12-13-14-15-20-19-21(16-17-22(20)24)23(25)26-18-6-4-2/h1,16-17,19,24H,4,6,18H2,2H3/i16+1,17+1,19+1,21+1,22+1
• InChIKey: HRGAOSXCKHBZOY-PQZLTZEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-(dodeca-1,3,5,7,9,11-hexayn-1-yl)-4-hydroxy(1,2,4,5,6-^1^3C₅)benzoate
• IUPAC Traditional name: butyl 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 n-butyl ester-ring-13C6 solution; Butyl paraben-ring-13C6 solution; Butyl 4-hydroxybenzoate-ring-13C6 solution; 4-羟基苯甲酸-正丁酯-环-13C 溶液; 对羟苯甲酸丁酯-环13C 溶液; 丁基 4-羟基苯甲酸酯-环-13C 溶液

Database IDs

• EC Number: 200-662-2
• PubChem SID: 162251585
• PubChem CID: 71312500

CALCULATED PROPERTIES

• Acid pKa: 7.8968935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.515387
• LogD (pH = 7.4): 5.39807
• Log P: 5.517112
• Molar Refractivity: 101.9271 cm^3
• Polarizability: 36.37908 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 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): 13C6C5H14O3

DETAILS

Sigma Aldrich - 32563

General description
Certan Vial