-
Name
3-ETHYLADAMANTANE-1-CARBOXYLIC ACID
- EINECS
- CAS No. 37845-05-9
- Article Data2
- CAS DataBase
- Density 1.165 g/cm3
- Solubility
- Melting Point 94-96°C
- Formula C13H20O2
- Boiling Point 327.8 °C at 760 mmHg
- Molecular Weight 208.301
- Flash Point 155.3 °C
- Transport Information
- Appearance white to light yellow crystal powder
- Safety 24/25
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 1-Ethyladamantane-3-carboxylicacid;3-Ethyl-1-adamantanecarboxylic acid;
- PSA 37.30000
- LogP 3.06760
Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-ethyl- Specification
The Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-ethyl-, with CAS registry number 37845-05-9, belongs to the following product category: Chiral. This chemical is a kind of white to light yellow crystal powder. When use this chemical, avoid contact with skin and eyes. And the chemical formula of this chemical is C13H20O2.
Physical properties of Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-ethyl: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 1.1; (5)ACD/BCF (pH 5.5): 62.09; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 417.56; (8)ACD/KOC (pH 7.4): 6.86; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 57.45 cm3; (15)Molar Volume: 178.7 cm3; (16)Polarizability: 22.77×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 155.3 °C; (20)Enthalpy of Vaporization: 62.67 kJ/mol; (21)Boiling Point: 327.8 °C at 760 mmHg; (22)Vapour Pressure: 3.92E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C13CC2CC(CC(C1)(C2)CC)C3
(2)InChI: InChI=1/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
(3)InChIKey: ZJBLNYRNJSFPQO-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
(5)Std. InChIKey: ZJBLNYRNJSFPQO-UHFFFAOYSA-N
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