pentadecanoic acid

• ChemBase ID: 104483
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
• InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecanoic acid
• IUPAC Traditional name: pentadecanoic acid
• Synonyms: C15:0; NSC 28486; Pentadecanoic acid; Pentadecylic Acid; PENTADECANOIC ACID; n-PENTADECYLIC ACID; n-Pentadecanoic acid; 十五烷酸; 十五酸

Database IDs

• CAS Number: 1002-84-2
• EC Number: 213-693-1
• MDL Number: MFCD00002745
• Beilstein Number: 1773831
• PubChem SID: 24898646; 162091543; 24889483
• PubChem CID: 13849
• Chemspider ID: 13249
• FEMA ID: 4334
• Wikipedia Title: Pentadecanoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1562085
• LogD (pH = 7.4): 3.3970735
• Log P: 5.812014
• Molar Refractivity: 72.4826 cm^3
• Polarizability: 28.869673 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 51-53 °C; 51-53 °C(lit.); 51-53°C; 51-54°C; 51-55 °C
• Boiling Point: 257 °C (100 mmHg); 257 °C/100 mmHg(lit.); 257°C @ 100 mm; 257°C/100mm
• Flash Point: >113 °C; >235.4 °F; 110°C(230°F)
• Density: 0.842 g/cm^3

Safety Information

• Storage Condition: 0°C
• RTECS: RZ1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99% (capillary GC); ≥98.5% (GC); ≥99%; ≥99.5% (GC); 95+%; 99%
• Grade: analytical standard; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)13COOH

DETAILS

MP Biomedicals - 02156075

Purity: 99%

MP Biomedicals - 05217298

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P6125

包装
1, 5, 25 g in poly bottle

Sigma Aldrich - W433400

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle