3-Hydroxyadamantane-1-acetic acid supplier

Name
(3-HYDROXY-ADAMANTAN-1-YL)-ACETIC ACID
EINECS
CAS No. 17768-36-4
Article Data1
CAS DataBase
Density 1.3±0.1 g/cm³
Solubility
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
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;
PSA 57.53000
LogP 1.79240

3-Hydroxyadamantane-1-acetic acid Specification

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

Product Name

(3-HYDROXY-ADAMANTAN-1-YL)-ACETIC ACID

3-Hydroxyadamantane-1-acetic acid Specification

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