2-ethylhexyl 4-(dimethylamino)benzoate

• ChemBase ID: 128794
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: O=C(OCC(CC)CCCC)c1ccc(N(C)C)cc1
• Canonical SMILES: CCCCC(COC(=O)c1ccc(cc1)N(C)C)CC
• InChI: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3
• InChIKey: WYWZRNAHINYAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 4-(dimethylamino)benzoate
• IUPAC Traditional name: padimate O
• Synonyms: 2-Ethylhexyl 4-(dimethylamino)benzoate; 2-Ethylhexyl 4-(dimethylamino)benzoate; 2-ethylhexyl dimethyl PABA; Escalol 507; Sundown; Padimate O; 2-Ethylhexyl 4-(dimethylamino)benzoate; Padimate O; 2-Ethylhexyl 4-diMethylaMinobenzoate; 对二甲氨基苯甲酸异辛酯; 对二甲氨基苯甲酸异辛酯; 二甲氨苯酸辛酯

Database IDs

• CAS Number: 21245-02-3
• EC Number: 244-289-3
• MDL Number: MFCD00017526
• PubChem SID: 162223098; 24867369
• PubChem CID: 30541
• Chemspider ID: 28343
• KEGG ID: D05335
• Unique Ingredient Identifier: Z11006CMUZ
• Wikipedia Title: Padimate_O

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.106247
• LogD (pH = 7.4): 5.107331
• Log P: 5.1073446
• Molar Refractivity: 84.6601 cm^3
• Polarizability: 32.466583 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: <25 °C
• Boiling Point: 325 °C(lit.); 362°C
• Flash Point: 113 °C; 235.4 °F
• Density: 0.99 g/cm3; 0.995 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541±0.001; n20/D 1.542(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥98.0% (HPLC); 98%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2NC6H4CO2CH2CH(C2H5)(CH2)3CH3

DETAILS

Sigma Aldrich - 437395

Packaging
100, 500 mL in poly bottle