pentacosa-10,12-diynoic acid

• ChemBase ID: 152273
• Molecular Formular: C25H42O2
• Molecular Mass: 374.59978
• Monoisotopic Mass: 374.31848058
• SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
• InChI: InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27)
• InChIKey: ZPUDRBWHCWYMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacosa-10,12-diynoic acid
• IUPAC Traditional name: pentacosa-10,12-diynoic acid
• Synonyms: 10,12-Pentacosadiynoic acid; 10,12-二十五二炔酸; 10,12-二十五碳二炔酸

Database IDs

• CAS Number: 66990-32-7
• MDL Number: MFCD00041684
• Beilstein Number: 4189973
• PubChem SID: 24887001; 162246418
• PubChem CID: 538433

CALCULATED PROPERTIES

• Acid pKa: 4.873593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.709101
• LogD (pH = 7.4): 6.9405317
• Log P: 9.4271145
• Molar Refractivity: 117.2154 cm^3
• Polarizability: 45.112545 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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

• Purity: ≥97.0% (HPLC); 98+%
• Empirical Formula (Hill Notation): C25H42O2

DETAILS

Sigma Aldrich - 76492

Packaging
5, 25 g in poly bottle