Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
3-Hydroxyadamantane-1-acetic acid |
EINECS | N/A |
CAS No. | 17768-36-4 | Density | 1.3±0.1 g/cm3 |
PSA | 57.53000 | LogP | 1.79240 |
Solubility | N/A | Melting Point |
125-129 °C |
Formula | C12H18O3 | Boiling Point | 375.3±15.0 °C at 760 mmHg |
Molecular Weight | 210.273 | Flash Point | 195.0±16.9 °C |
Transport Information | N/A | Appearance | WHITE TO OFF-WHITE POWDER, CRYSTALS, CRYSTALLINE POWDER AND/OR CHUNKS |
Safety | 24/25 | Risk Codes |
Xi:; |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1-Adamantaneaceticacid, 3-hydroxy- (8CI);1-Hydroxy-3-adamantaneacetic acid;3-Hydroxy-1-(carboxymethyl)adamantane;3-Hydroxy-1-adamantaneacetic acid;NSC252898; |
Article Data | 1 |
The Tricyclo[3.3.1.13,7]decane-1-aceticacid, 3-hydroxy-, with the CAS registry number 17768-36-4, is also called (3-Hydroxyadamantan-1-yl)acetic acid. It belongs to the product category of Adamantane derivatives. And the molecular formula of the chemical is C12H18O3.
The characteristics of Tricyclo[3.3.1.13,7]decane-1-aceticacid, 3-hydroxy- are as followings: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): -1.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 54.5 cm3; (15)Molar Volume: 158.1 cm3; (16)Polarizability: 21.6×10-24cm3; (17)Surface Tension: 69.5 dyne/cm; (18)Density: 1.329 g/cm3; (19)Flash Point: 195 °C; (20)Enthalpy of Vaporization: 72.06 kJ/mol; (21)Boiling Point: 375.3 °C at 760 mmHg; (22)Vapour Pressure: 3.6E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CC12CC3CC(O)(C1)CC(C2)C3
(2)InChI: InChI=1/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)
(3)InChIKey: JFMDWSCOQLUOCZ-UHFFFAOYAW