| Specification: |
The CAS register number of Dodecyl 4-hydroxybenzoate is 2664-60-0. It also can be called as p-Hydroxybenzoic acid dodecyl ester and the systematic name about this chemical is Benzoic acid, p-hydroxy-, dodecyl ester. Its molecular formula is C19H30O3 and molecular weight is 306.44.
Physical properties about Dodecyl 4-hydroxybenzoate are: (1)ACD/LogP: 7.71; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.71; (4)ACD/LogD (pH 7.4): 7.65; (5)ACD/BCF (pH 5.5): 424894.5; (6)ACD/BCF (pH 7.4): 369524.03; (7)ACD/KOC (pH 5.5): 371586.38; (8)ACD/KOC (pH 7.4): 323162.78; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 35.53Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 90.86 cm3; (15)Molar Volume: 307.3 cm3; (16)Surface Tension: 38.3 dyne/cm; (17)Density: 0.997 g/cm3; (18)Flash Point: 164.6 °C; (19)Enthalpy of Vaporization: 70.45 kJ/mol; (20)Boiling Point: 423.8 °C at 760 mmHg; (21)Vapour Pressure: 8.77E-08 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
People do not breathe dust and avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCCCCCCCCCCCC)c1ccc(O)cc1
2.InChI: InChI=1/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h12-15,20H,2-11,16H2,1H3
3.InChIKey: BAYSQTBAJQRACX-UHFFFAOYAN
4.Std. InChI: InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h12-15,20H,2-11,16H2,1H3
The following are the toxicity data which has been tested.
| Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
| mouse |
LD50 |
subcutaneous |
4900mg/kg (4900mg/kg) |
PERIPHERAL NERVE AND SENSATION: LOCAL ANESTHETIC
BEHAVIORAL: ANALGESIA |
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 128, Pg. 135, 1960. |
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