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Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-ethyl-

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Name

Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-ethyl-

EINECS N/A
CAS No. 37845-05-9 Density 1.165 g/cm3
PSA 37.30000 LogP 3.06760
Solubility N/A 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 N/A Appearance white to light yellow crystal powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 37845-05-9 (3-ETHYLADAMANTANE-1-CARBOXYLIC ACID) Hazard Symbols IrritantXi
Synonyms

1-Ethyladamantane-3-carboxylicacid;3-Ethyl-1-adamantanecarboxylic acid;

Article Data 2

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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