4-(heptyloxy)benzoic acid

• ChemBase ID: 35094
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C(=O)(c1ccc(cc1)OCCCCCCC)O
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)
• InChIKey: ZRVIYEJYXIDATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptyloxy)benzoic acid
• IUPAC Traditional name: 4-(heptyloxy)benzoic acid
• Synonyms: 4-(Heptyloxy)benzoic acid; 4-(Heptyloxy)benzoic acid; 4-n-Heptyloxybenzoic acid; 4-庚氧基苯甲酸; 4-正庚氧基苯甲酸

Database IDs

• CAS Number: 15872-42-1
• EC Number: 239-995-3
• MDL Number: MFCD00013992
• Beilstein Number: 2211867
• PubChem SID: 24862244; 160998401
• PubChem CID: 85154

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9644713
• LogD (pH = 7.4): 1.2141347
• Log P: 4.1307626
• Molar Refractivity: 67.454 cm^3
• Polarizability: 26.215631 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 °C(lit.); 92-94°C
• Transition Temperature: crystalline phase to isotropic phase 146 °C; nematic phase to isotropic phase 98 °C; nematic phase to smectic phase <92 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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)6OC6H4CO2H

DETAILS

Sigma Aldrich - 361666

Packaging
10 g in glass bottle
Application
Intermediate for the synthesis of liquid crystals including chiral ferroelectric benzoates. Used in the preparation of medicinal compounds.1