heptadecanoic acid

• ChemBase ID: 105946
• Molecular Formular: C17H34O2
• Molecular Mass: 270.45066
• Monoisotopic Mass: 270.25588033
• SMILES: CCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
• InChIKey: KEMQGTRYUADPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecanoic acid
• IUPAC Traditional name: heptadecanoic acid
• Synonyms: Margaric acid; HEPTADECANOIC ACID; n-Margaric acid; n-Heptadecanoic acid; Heptadecylic acid; n-Heptadecylic acid; 17:0 (Lipid numbers); C17:0; NSC 3743; Heptadecanoic acid; 十七碳酸; 十七烷酸

Database IDs

• CAS Number: 506-12-7
• EC Number: 208-027-1
• MDL Number: MFCD00002751
• Beilstein Number: 1781004
• Merck Index: 145751
• PubChem SID: 24873863; 162092685
• PubChem CID: 10465
• CHEBI ID: 32365
• CHEMBL: 1172910
• Chemspider ID: 10033
• Wikipedia Title: Heptadecanoic_acid

CALCULATED PROPERTIES

• Rotatable Bonds: 15
• Lipinski's Rule of Five: false
• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.045346
• LogD (pH = 7.4): 4.286211
• Log P: 6.7011514
• Molar Refractivity: 81.6846 cm^3
• Polarizability: 32.558167 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: White crystals
• Melting Point: 59- 61°C; 59-61 °C(lit.); 59-63°C; 60-62 °C; 61.3°C
• Boiling Point: 227 °C/100 mmHg(lit.); 227°C (100 mmHg); 227°C @ 100 mm; 227°C/100mm
• Density: 0.853; 0.853 g/cm^3

Safety Information

• Storage Condition: 2-8°C
• RTECS: MI3850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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%; ≥99.0% (GC); 95+%; 98%
• Grade: puriss.
• Linear Formula: CH3(CH2)15COOH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05207583

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195216

Purity: ~99%
Crystalline