Bicyclo[3.1.1]heptane-2-thiol,2,6,6-trimethyl- supplier

Name
PINANYL MERCAPTAN
EINECS 245-900-6
CAS No. 23832-18-0
Density 0.98 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₈S
Boiling Point 207.7 °C at 760 mmHg
Molecular Weight 170.319
Flash Point 69.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms NSC 76099;2-Pinanethiol(6CI,8CI);
PSA 38.80000
LogP 3.13100

Bicyclo[3.1.1]heptane-2-thiol,2,6,6-trimethyl- Specification

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^-24cm³; (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,

Product Name

PINANYL MERCAPTAN

Bicyclo[3.1.1]heptane-2-thiol,2,6,6-trimethyl- Specification

Related Products

Hot Products