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94265-96-0

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Basic Information
CAS No.: 94265-96-0
Name: (4aalpha,7alpha,8abeta)-3,4,4a,7,8,8a-hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran
Molecular Structure:
Molecular Structure of 94265-96-0 ((4aalpha,7alpha,8abeta)-3,4,4a,7,8,8a-hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran)
Formula: C13H22O
Molecular Weight: 194.31
Synonyms: (4aa,7a,8aβ)-3,4,4a,7,8,8a-Hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran;(4aR,8aR)-3,3,6,7-Tetramethyl-1,4,4a,7,8,8a-hexahydroisochromene;
EINECS: 304-401-4
Density: 0.886 g/cm3
Boiling Point: 248.9 °C at 760 mmHg
Flash Point: 100.5 °C
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  • (4AA,7A,8ABETA)-3,4,4A,7,8,8A-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRANCAS

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    94265-96-0

    (4AA,7A,8ABETA)-3,4,4A,7,8,8A-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRANCAS

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    (4AA,7A,8ABETA)-3,4,4A,7,8,8A-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRANCASAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The 1H-2-Benzopyran,3,4,4a,7,8,8a-hexahydro-3,3,6,7-tetramethyl-, (4aa,7a,8aβ)- (9CI), with the CAS registry number 94265-96-0, is also known as (4aa,7a,8aβ)-3,4,4a,7,8,8a-Hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran. Its EINECS number is 304-401-4. This chemical's molecular formula is C13H22O and molecular weight is 194.31. What's more, its systematic name is (4aR,8aR)-3,3,6,7-Tetramethyl-1,4,4a,7,8,8a-hexahydroisochromene. 

Physical properties of 1H-2-Benzopyran,3,4,4a,7,8,8a-hexahydro-3,3,6,7-tetramethyl-, (4aα,7α,8aβ)- (9CI) are: (1)ACD/LogP: 4.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.24; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: Å2; (9)Index of Refraction: 1.455; (10)Molar Refractivity: 59.5 cm3; (11)Molar Volume: 219.1 cm3; (12)Polarizability: 23.58×10-24 cm3; (13)Surface Tension: 24.1 dyne/cm; (14)Density: 0.886 g/cm3; (15)Flash Point: 100.5 °C; (16)Enthalpy of Vaporization: 46.64 kJ/mol; (17)Boiling Point: 248.9 °C at 760 mmHg; (18)Vapour Pressure: 0.0373 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1(C)C[C@@H]2C=C(C)C(C)C[C@H]2CO1
(2)InChI: InChI=1S/C13H22O/c1-9-5-11-7-13(3,4)14-8-12(11)6-10(9)2/h5,10-12H,6-8H2,1-4H3/t10?,11-,12-/m0/s1
(3)InChIKey: HIHXXYCXFIAFGQ-RAMGSTBQSA-N