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Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)-

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Name

Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)-

EINECS N/A
CAS No. 30293-86-8 Density 1.06 g/cm3
PSA 55.73000 LogP 0.51980
Solubility N/A Melting Point N/A
Formula C7H11NO3 Boiling Point 181.6 °C at 760 mmHg
Molecular Weight 157.169 Flash Point 59.731 °C
Transport Information N/A Appearance N/A
Safety 23-26-36 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 30293-86-8 ((S)-(-)-2-ISOCYANATO-3-METHYLBUTYRIC ACID METHYL ESTER) Hazard Symbols HarmfulXn
Synonyms

Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (S)-;Butyric acid, 2-isocyanato-3-methyl-, methyl ester, L- (8CI);Methyl(S)-(-)-2-isocyanato-3-methylbutyrate;Methyl(S)-2-isocyanato-2-isopropylacetate;N-Carbonylvalinemethyl ester;

 

Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)- Specification

The Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)-, with the CAS registry number 30293-86-8, is also known as methyl N-(oxomethylene)valinate. It belongs to the product categories of Chiral Building Blocks; Isocyanates (Chiral); Synthetic Organic Chemistry; Chiral Building Blocks; Isocyanates; Organic Building Blocks. This chemical's molecular formula is C7H11NO3 and molecular weight is 157.1671. Its IUPAC name is called methyl 2-isocyanato-3-methylbutanoate. 

Physical properties of Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)-: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 26; (5)ACD/BCF (pH 7.4): 26; (6)ACD/KOC (pH 5.5): 355; (7)ACD/KOC (pH 7.4): 355; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.457; (11)Molar Refractivity: 40.394 cm3; (12)Molar Volume: 148.29 cm3; (13)Surface Tension: 31.865 dyne/cm; (14)Density: 1.06 g/cm3; (15)Flash Point: 59.731 °C; (16)Enthalpy of Vaporization: 41.786 kJ/mol; (17)Boiling Point: 181.6 °C at 760 mmHg; (18)Vapour Pressure: 0.845 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, you must rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@@H](/N=C=O)C(C)C
(2)InChI: InChI=1/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1
(3)InChIKey: JCVZXXSBCISMLJ-LURJTMIEBK

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