3-methylbutyl nonanoate

• ChemBase ID: 150037
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCC(=O)OCCC(C)C
• Canonical SMILES: CCCCCCCCC(=O)OCCC(C)C
• InChI: InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
• InChIKey: SHGMLOSSRPFLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl nonanoate
• IUPAC Traditional name: 3-methylbutyl nonanoate
• Synonyms: Isoamyl nonanoate; 壬酸异戊酯

Database IDs

• CAS Number: 7779-70-6
• EC Number: 231-933-3
• MDL Number: MFCD00048959
• PubChem SID: 24900843; 162244199
• PubChem CID: 522676
• FEMA ID: 2078
• Council of Europe Number: 391
• Flavis Number: 9.11

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9014144
• LogD (pH = 7.4): 4.9014144
• Log P: 4.9014144
• Molar Refractivity: 68.0679 cm^3
• Polarizability: 27.283884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 260 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.429(lit.)
• Organoleptic: apricot; floral

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: NI
• Linear Formula: CH3(CH2)7CO2CH2CH2CH(CH3)2