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CAS No.: | 23832-18-0 |
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Name: | PINANYL MERCAPTAN |
Molecular Structure: | |
Formula: | C10H18S |
Molecular Weight: | 170.319 |
Synonyms: | NSC 76099;2-Pinanethiol(6CI,8CI); |
EINECS: | 245-900-6 |
Density: | 0.98 g/cm3 |
Boiling Point: | 207.7 °C at 760 mmHg |
Flash Point: | 69.9 °C |
PSA: | 38.80000 |
LogP: | 3.13100 |
The Bicyclo[3.1.1]heptane-2-thiol,2,6,6-trimethyl-, with the CAS registry number 23832-18-0, is also known as 2,6,6-Trimethylbicyclo[3.1.1]heptane-2-thiol. Its EINECS registry number is 245-900-6. This chemical's molecular formula is C10H18S and molecular weight is 170.3149. What's more, its IUPAC name is 4,6,6-Trimethylbicyclo[3.1.1]heptane-4-thiol.
Physical properties about Bicyclo[3.1.1]heptane-2-thiol,2,6,6-trimethyl- are: (1)ACD/LogP: 4.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.2; (4)ACD/LogD (pH 7.4): 4.2; (5)ACD/BCF (pH 5.5): 922.4; (6)ACD/BCF (pH 7.4): 921.81; (7)ACD/KOC (pH 5.5): 4612; (8)ACD/KOC (pH 7.4): 4609.01; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 52.08 cm3; (15)Molar Volume: 172.8 cm3; (16)Polarizability: 20.64×10-24 cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 69.9 °C; (20)Enthalpy of Vaporization: 42.58 kJ/mol; (21)Boiling Point: 207.7 °C at 760 mmHg; (22)Vapour Pressure: 0.32 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: SC2(C)CCC1CC2C1(C)C
(2) InChI: InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
(3) InChIKey: ZPUCQOXKFCVYGL-UHFFFAOYAJ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 100 mg/kg (100 mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00420, |