methyl 4-methyl-4-nitropentanoate

• ChemBase ID: 58219
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: [N+](=O)(C(CCC(=O)OC)(C)C)[O-]
• Canonical SMILES: COC(=O)CCC([N+](=O)[O-])(C)C
• InChI: InChI=1S/C7H13NO4/c1-7(2,8(10)11)5-4-6(9)12-3/h4-5H2,1-3H3
• InChIKey: MROVMGGCWUQHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-4-nitropentanoate
• IUPAC Traditional name: methyl 4-methyl-4-nitropentanoate
• Synonyms: Methyl 4-methyl-4-nitropentanoate; Methyl 4-methyl-4-nitropentanoate; 4-甲基-4-硝基戊酸甲酯

Database IDs

• CAS Number: 16507-02-1
• MDL Number: MFCD00047757
• PubChem SID: 162062982; 24864232
• PubChem CID: 247995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86623764
• LogD (pH = 7.4): 0.86623764
• Log P: 0.86623764
• Molar Refractivity: 41.9527 cm^3
• Polarizability: 16.414026 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.114 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: O2NC(CH3)2CH2CH2CO2CH3

DETAILS

Sigma Aldrich - 388483

Packaging
1, 5 g in glass bottle