4-(nitrooxy)butyl butanoate

• ChemBase ID: 53779
• Molecular Formular: C8H15NO5
• Molecular Mass: 205.2084
• Monoisotopic Mass: 205.09502259
• SMILES: [N+](=O)([O-])OCCCCOC(=O)CCC
• Canonical SMILES: CCCC(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C8H15NO5/c1-2-5-8(10)13-6-3-4-7-14-9(11)12/h2-7H2,1H3
• InChIKey: YYJAHXNFALPURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(nitrooxy)butyl butanoate
• IUPAC Traditional name: 4-(nitrooxy)butyl butanoate
• Synonyms: 4-(Nitrooxy)butyl butanoate

Database IDs

• CAS Number: 1100273-14-0
• MDL Number: MFCD18157662
• PubChem SID: 162058542
• PubChem CID: 25144184

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8798248
• LogD (pH = 7.4): 1.8798248
• Log P: 1.8798248
• Molar Refractivity: 49.137 cm^3
• Polarizability: 18.989597 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%