methyl 4-nitrobutanoate

• ChemBase ID: 149368
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: COC(=O)CCC[N+](=O)[O-]
• Canonical SMILES: COC(=O)CCC[N+](=O)[O-]
• InChI: InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3
• InChIKey: UBSPKGKFFQKZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitrobutanoate
• IUPAC Traditional name: methyl 4-nitrobutanoate
• Synonyms: 4-Nitrobutyric acid methyl ester; Methyl 4-nitrobutyrate; methyl 4-nitrobutanoate; 4-Nitrobutanoic Acid Methyl Ester; Methyl 4-Nitrobutanoate; Methyl 4-Nitrobutyrate; NSC 126459; 4-Nitrobutyric Acid Methyl Ester; 4-硝基丁酸甲酯

Database IDs

• CAS Number: 13013-02-0
• EC Number: 235-866-0
• MDL Number: MFCD00007408
• Beilstein Number: 1766154
• PubChem SID: 162243535; 24853657
• PubChem CID: 25604

CALCULATED PROPERTIES

• Acid pKa: 7.962107
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16759168
• LogD (pH = 7.4): 0.06402252
• Log P: 0.16908595
• Molar Refractivity: 32.8957 cm^3
• Polarizability: 12.79557 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil
• Boiling Point: 106-110 °C/9 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.149 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)
• Hydrophobicity(logP): 0.255

Safety Information

• RTECS: ET5950970
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%
• Linear Formula: O2N(CH2)3CO2CH3

DETAILS

Sigma Aldrich - 227846

Other Notes
Remainder methyl 4-nitrovalerate
Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - N495810

Butyric acid derivative. Displays some anti-inflammatory activity.