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94594-81-7

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Basic Information
CAS No.: 94594-81-7
Name: (S)-(+)-(2-BUTENOYL)-2 10-CAMPHORSULTAM
Article Data: 7
Molecular Structure:
Molecular Structure of 94594-81-7 ((S)-(+)-(2-BUTENOYL)-2 10-CAMPHORSULTAM)
Formula: C14H21NO3S
Molecular Weight: 283.39
Synonyms: 3H-3a,6-Methano-2,1-benzisothiazole,hexahydro-8,8-dimethyl-1-[(2E)-1-oxo-2-butenyl]-, 2,2-dioxide, (3aR,6S,7aS)-(9CI);3H-3a,6-Methano-2,1-benzisothiazole,hexahydro-8,8-dimethyl-1-(1-oxo-2-butenyl)-, 2,2-dioxide, [3aR-[1(E),3aa,6a,7ab]]-;(N-Crotonyl)-(2S)-bornane-10,2-sultam;(S)-(+)-(2-Butenoyl)-2 10-camphorsultam;(3aR,6S,7aR)-1-[(2E)-But-2-enoyl]-8,8-dimethylhexahydro-3a,6-methano-2,1-benzisothiazole 2,2-dioxide;
Density: 1.27 g/cm3
Melting Point: 182-185 °C(lit.)
Boiling Point: 397.2 °C at 760 mmHg
Flash Point: 194 °C
Appearance: Solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 62.83000
LogP: 2.94810
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Specification

The 2-Buten-1-one,1-[(3aR,6S,7aS)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]-,(2E)-, with the CAS registry number 94594-81-7, is also known as (S)-(+)-(2-Butenoyl)-2 10-camphorsultam. It belongs to the product category of Peptide. This chemical's molecular formula is C14H21NO3S and molecular weight is 283.39. What's more, its systematic name is (3aR,6S,7aR)-1-[(2E)-But-2-enoyl]-8,8-dimethylhexahydro-3a,6-methano-2,1-benzisothiazole 2,2-dioxide. The product is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from peroxides.

Physical properties of 2-Buten-1-one,1-[(3aR,6S,7aS)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]-,(2E)- are: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.73; (6)ACD/BCF (pH 7.4): 8.73; (7)ACD/KOC (pH 5.5): 164.16; (8)ACD/KOC (pH 7.4): 164.16; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.83 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 73.43 cm3; (15)Molar Volume: 221.7 cm3; (16)Polarizability: 29.11×10-24 cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 194 °C; (20)Enthalpy of Vaporization: 64.76 kJ/mol; (21)Boiling Point: 397.2 °C at 760 mmHg; (22)Vapour Pressure: 1.62E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: C\C=C\C(=O)N1[C@@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
(2)InChI: InChI=1S/C14H21NO3S/c1-4-5-12(16)15-11-8-10-6-7-14(11,13(10,2)3)9-19(15,17)18/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t10-,11+,14-/m0/s1
(3)InChIKey: BKPQKSSKLBTRJO-LKEMYOTCSA-N