8-methylnonyl benzoate

• ChemBase ID: 138227
• Molecular Formular: C17H26O2
• Molecular Mass: 262.38714
• Monoisotopic Mass: 262.19328007
• SMILES: CC(C)CCCCCCCOC(=O)c1ccccc1
• Canonical SMILES: CC(CCCCCCCOC(=O)c1ccccc1)C
• InChI: InChI=1S/C17H26O2/c1-15(2)11-7-4-3-5-10-14-19-17(18)16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3
• InChIKey: HNDYULRADYGBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylnonyl benzoate
• IUPAC Traditional name: 8-methylnonyl benzoate
• Synonyms: Isodecyl benzoate; 苯甲酸异癸酯

Database IDs

• CAS Number: 131298-44-7
• EC Number: 421-090-1
• MDL Number: MFCD00084794
• PubChem SID: 24869420; 162232485
• PubChem CID: 3078322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8104844
• LogD (pH = 7.4): 5.8104844
• Log P: 5.8104844
• Molar Refractivity: 79.5105 cm^3
• Polarizability: 31.339676 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 161 °C/5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.954 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: 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

• Linear Formula: C6H5CO2C10H21

DETAILS

Sigma Aldrich - 458023

Application
Plasticizer