4-(dodecyloxy)benzoic acid

• ChemBase ID: 79235
• Molecular Formular: C19H30O3
• Molecular Mass: 306.4397
• Monoisotopic Mass: 306.21949482
• SMILES: OC(=O)c1ccc(cc1)OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)
• InChIKey: ALQLYJHDBAKLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dodecyloxy)benzoic acid
• IUPAC Traditional name: benzoic acid, 4-(dodecyloxy)-
• Synonyms: 4-(Dodecyloxy)benzoic acid; 4-(Dodecyloxy)benzoic acid; 4-n-Dodecyloxybenzoic acid; 4-十二烷氧基苯甲酸; 4-正癸氧基苯甲酸

Database IDs

• CAS Number: 2312-15-4
• EC Number: 219-004-0
• MDL Number: MFCD00002543
• Beilstein Number: 2215914
• PubChem SID: 162043998; 24848431
• PubChem CID: 75330

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1873145
• LogD (pH = 7.4): 3.4369779
• Log P: 6.3536057
• Molar Refractivity: 90.459 cm^3
• Polarizability: 35.427048 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 132-137°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)11OC6H4CO2H

DETAILS

Sigma Aldrich - 139750

Packaging
5 g in glass bottle