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168539-99-9

Basic Information
CAS No.: 168539-99-9
Name: N-(TERT-BUTOXYCARBONYL)-1-AMINO-1-CYCLOPENTANECARBOXALDEHYDE
Article Data: 1
Molecular Structure:
Molecular Structure of 168539-99-9 (N-(TERT-BUTOXYCARBONYL)-1-AMINO-1-CYCLOPENTANECARBOXALDEHYDE)
Formula: C11H19NO3
Molecular Weight: 213.277
Synonyms: (1-Formylcyclopentyl)carbamic acid tert-butyl ester;Carbamicacid, (1-formylcyclopentyl)-, 1,1-dimethylethyl ester (9CI);
Density: 1.062 g/cm3
Boiling Point: 316.961 °C at 760 mmHg
Flash Point: 145.493 °C
Hazard Symbols: IrritantXi; DangerousN
Risk Codes: 37/38-41-50
Safety: 26-36/37/39-60-61
PSA: 55.40000
LogP: 2.41370
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Specification

The Carbamic acid,N-(1-formylcyclopentyl)-, 1,1-dimethylethyl ester, with CAS registry number 168539-99-9, belongs to the following product category: N-BOC. It has the systematic name of tert-butyl (1-formylcyclopentyl)carbamate. And the chemical formula of this chemical is C11H19NO3.

Physical properties of Carbamic acid,N-(1-formylcyclopentyl)-, 1,1-dimethylethyl ester: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 15; (6)ACD/BCF (pH 7.4): 15; (7)ACD/KOC (pH 5.5): 243; (8)ACD/KOC (pH 7.4): 243; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 56.8 cm3; (15)Molar Volume: 200.871 cm3; (16)Polarizability: 22.517×10-24cm3; (17)Surface Tension: 37.258 dyne/cm; (18)Density: 1.062 g/cm3; (19)Flash Point: 145.493 °C; (20)Enthalpy of Vaporization: 55.833 kJ/mol; (21)Boiling Point: 316.961 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Carbamic acid,N-(1-formylcyclopentyl)-, 1,1-dimethylethyl ester irritates to eyes, respiratory system and skin. And this chemical has risk of serious damage to the eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. Secondly, it is very toxic to aquatic organisms, so avoid release it to the environment. Refer to special instructions / safety data sheets. This material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)NC1(CCCC1)C=O
(2)InChI: InChI=1/C11H19NO3/c1-10(2,3)15-9(14)12-11(8-13)6-4-5-7-11/h8H,4-7H2,1-3H3,(H,12,14)
(3)InChIKey: PJHYKFQYQMRNJR-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-11(8-13)6-4-5-7-11/h8H,4-7H2,1-3H3,(H,12,14)
(5)Std. InChIKey: PJHYKFQYQMRNJR-UHFFFAOYSA-N