triacontanoic acid

• ChemBase ID: 104723
• Molecular Formular: C30H60O2
• Molecular Mass: 452.7962
• Monoisotopic Mass: 452.45933116
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)
• InChIKey: VHOCUJPBKOZGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triacontanoic acid
• IUPAC Traditional name: triacontanoic acid
• Synonyms: Melissic acid; MELISSIC ACID; Melissic acid; TRIACONTANOIC ACID; Triacontanoic acid; 三十烷酸; 蜂花酸

Database IDs

• CAS Number: 506-50-3
• EC Number: 208-042-3
• MDL Number: MFCD00002813
• Beilstein Number: 1803689
• PubChem SID: 24900051; 24882778; 24848187; 162091711
• PubChem CID: 10471
• Chemspider ID: 10039
• Wikipedia Title: Melissic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 11.8247385
• LogD (pH = 7.4): 10.065603
• Log P: 12.480544
• Molar Refractivity: 141.4976 cm^3
• Polarizability: 56.5504 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 92-94 °C; 92-94 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); ≥98%; 99%
• Grade: purum
• Quality: synthetic
• Linear Formula: CH3(CH2)28COOH

DETAILS

MP Biomedicals - 05212000

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156957

Purity: 99%

Sigma Aldrich - 134805

Packaging
1 g in glass bottle
100 mg in glass bottle