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120157-98-4

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Basic Information
CAS No.: 120157-98-4
Name: Carbamic acid, acetyl-, 1,1-dimethylethyl ester (9CI)
Article Data: 8
Molecular Structure:
Molecular Structure of 120157-98-4 (Carbamic acid, acetyl-, 1,1-dimethylethyl ester (9CI))
Formula: C7H13NO3
Molecular Weight: 159.185
Synonyms: Carbamicacid, acetyl-, 1,1-dimethylethyl ester (9CI);
Density: 1.036 g/cm3
Appearance: White to off-white powder
PSA: 55.40000
LogP: 1.44850
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Specification

The Acetylcarbamic acid 1,1-dimethylethyl ester, with CAS registry number 120157-98-4, belongs to the following product category: N-BOC. It has the systematic name of tert-butyl acetylcarbamate. Besides this, it is also called carbamic acid, N-acetyl-, 1,1-dimethylethyl ester. And the chemical formula of this chemical is C7H13NO3.

Physical properties of Acetylcarbamic acid 1,1-dimethylethyl ester: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 1.58; (6)ACD/BCF (pH 7.4): 1.49; (7)ACD/KOC (pH 5.5): 48.38; (8)ACD/KOC (pH 7.4): 45.47; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 39.84 cm3; (15)Molar Volume: 153.5 cm3; (16)Polarizability: 15.79×10-24cm3; (17)Surface Tension: 31.4 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(=O)C
(2)InChI: InChI=1/C7H13NO3/c1-5(9)8-6(10)11-7(2,3)4/h1-4H3,(H,8,9,10)
(3)InChIKey: WUPPVCVLOXKYBQ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H13NO3/c1-5(9)8-6(10)11-7(2,3)4/h1-4H3,(H,8,9,10)
(5)Std. InChIKey: WUPPVCVLOXKYBQ-UHFFFAOYSA-N