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100482-30-2

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Basic Information
CAS No.: 100482-30-2
Name: 4-propoxy-3,5-dipropyl-benzoic acid
Molecular Structure:
Molecular Structure of 100482-30-2 (4-propoxy-3,5-dipropyl-benzoic acid)
Formula: C16H24O3
Molecular Weight: 264.365
Synonyms: 4-Propoxy-3,5-dipropylbenzoic acid;3,5-Dipropyl-4-propoxybenzoic acid;
Density: 1.026 g/cm3
Boiling Point: 376.2 °C at 760 mmHg
Flash Point: 129.8 °C
PSA: 46.53000
LogP: 4.07860
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Specification

The Benzoic acid,4-propoxy-3,5-dipropyl-, with the CAS registry number 100482-30-2, is also known as 3,5-Dipropyl-4-propoxybenzoic acid. This chemical's molecular formula is C16H24O3 and molecular weight is 264.36. What's more, its systematic name is 4-Propoxy-3,5-dipropylbenzoic acid and its classification code is Drug / Therapeutic Agent.

Physical properties of Benzoic acid,4-propoxy-3,5-dipropyl- are: (1)ACD/LogP: 6.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.12; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 2733.45; (6)ACD/BCF (pH 7.4): 55.54; (7)ACD/KOC (pH 5.5): 5407.14; (8)ACD/KOC (pH 7.4): 109.87; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 77.49 cm3; (15)Molar Volume: 257.6 cm3; (16)Polarizability: 30.71×10-24 cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.026 g/cm3; (19)Flash Point: 129.8 °C; (20)Enthalpy of Vaporization: 65.81 kJ/mol; (21)Boiling Point: 376.2 °C at 760 mmHg; (22)Vapour Pressure: 2.49E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC1=CC(=CC(=C1OCCC)CCC)C(=O)O
(2)InChI: InChI=1S/C16H24O3/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)19-9-6-3/h10-11H,4-9H2,1-3H3,(H,17,18)
(3)InChIKey: UDENWZIHICZBNA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 650mg/kg (650mg/kg)   Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 179, 1960.