Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Octadecanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)- |
EINECS | N/A |
CAS No. | 58493-50-8 | Density | 0.973 g/cm3 |
PSA | 62.05000 | LogP | 8.11880 |
Solubility | N/A | Melting Point |
94.5-95 °C |
Formula | C26H45NO3 | Boiling Point | 586.1 °C at 760 mmHg |
Molecular Weight | 419.648 | Flash Point | 308.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
N-Vanillyl-stearamid; N-Vanillyl-stearinamid; N-Vanillyloctadecanamide; N-vanillyl-stearamide; |
Article Data | 5 |
The IUPAC name of this chemical is N-[(4-hydroxy-3-methoxy-phenyl)methyl]octadecanamide. With the CAS registry number 58493-50-8, it is also named as octadecanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-. In addition, the molecular formula is C26H45NO3 and the molecular weight is 419.64. It should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 8.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.21; (4)ACD/LogD (pH 7.4): 8.21; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 698343.38; (8)ACD/KOC (pH 7.4): 695300.63; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 126.74 cm3; (15)Molar Volume: 431.2 cm3; (16)Polarizability: 50.24 ×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 0.973 g/cm3; (19)Flash Point: 308.3 °C; (20)Enthalpy of Vaporization: 90.78 kJ/mol; (21)Boiling Point: 586.1 °C at 760 mmHg; (22)Vapour Pressure: 2.46E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCc1cc(OC)c(O)cc1)CCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C26H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-18,22H2,1-2H3,(H,27,29)
(3)InChIKey: SBFFPOWNFONUBK-UHFFFAOYAX
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD | intraperitoneal | > 50mg/kg (50mg/kg) | Journal of Medicinal Chemistry. Vol. 36, Pg. 2595, 1993. |