3-(decyloxy)propanoic acid

• ChemBase ID: 134073
• Molecular Formular: C13H26O3
• Molecular Mass: 230.34374
• Monoisotopic Mass: 230.18819469
• SMILES: CCCCCCCCCCOCCC(=O)O
• Canonical SMILES: CCCCCCCCCCOCCC(=O)O
• InChI: InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-11-16-12-10-13(14)15/h2-12H2,1H3,(H,14,15)
• InChIKey: ZYLHDTBQHXSLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(decyloxy)propanoic acid
• IUPAC Traditional name: 3-(decyloxy)propanoic acid
• Synonyms: 3-(Decyloxy)propanoic acid; 4-Oxatetradecanoic acid

Database IDs

• CAS Number: 7420-16-8
• MDL Number: MFCD00214355
• PubChem SID: 24897872; 162228350
• PubChem CID: 1754

CALCULATED PROPERTIES

• Acid pKa: 4.60051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8808296
• LogD (pH = 7.4): 1.1048427
• Log P: 3.8308566
• Molar Refractivity: 65.2761 cm^3
• Polarizability: 25.876818 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (GC)

DETAILS

Sigma Aldrich - O7385

Other Notes
Myristic acid analog.