1H-Pyrrole-1-propanoicacid, b,b-dimethyl- supplier

Name
3-METHYL-3-(1H-PYRROL-1-YL)BUTANOICACID
EINECS
CAS No. 395090-68-3
Density 1.05 g/cm³
Solubility
Melting Point 70-72 °C
Formula C₉H₁₃NO₂
Boiling Point 293.2 °C at 760 mmHg
Molecular Weight 167.205
Flash Point 131.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Methyl-3-(1H-pyrrol-1-yl)butanoic acid;
PSA 42.23000
LogP 1.69790

1H-Pyrrole-1-propanoicacid, b,b-dimethyl- Specification

The 1H-Pyrrole-1-propanoicacid, b,b-dimethyl-, with the CAS registry number 395090-68-3, is also known as 3-Methyl-3-(1H-pyrrol-1-yl)butanoic acid. This chemical's molecular formula is C₉H₁₃NO₂ and molecular weight is 167.205. What's more, its systematic name is also called 3-Methyl-3-(1H-pyrrol-1-yl)butanoic acid.

Physical properties about 1H-Pyrrole-1-propanoicacid, b,b-dimethyl- are: (1)ACD/LogP: 1.56; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 47.29 cm³; (15)Molar Volume: 157.8 cm³; (16)Polarizability: 18.74×10^-24 cm³; (17)Surface Tension: 38.1 dyne/cm; (18)Density: 1.05 g/cm³; (19)Flash Point: 131.1 °C; (20)Enthalpy of Vaporization: 56.26 kJ/mol; (21)Boiling Point: 293.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000797 mmHg at 25 °C; (23)Melting Point: 70-72 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(n1cccc1)(C)C
(2) InChI: InChI=1/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)
(3) InChIKey: FVUKITSPMXBMLI-UHFFFAOYAW

Product Name

3-METHYL-3-(1H-PYRROL-1-YL)BUTANOICACID

1H-Pyrrole-1-propanoicacid, b,b-dimethyl- Specification

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