1,2-diheptyl benzene-1,2-dicarboxylate

• ChemBase ID: 146234
• Molecular Formular: C22H34O4
• Molecular Mass: 362.50296
• Monoisotopic Mass: 362.24570957
• SMILES: CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
• Canonical SMILES: CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
• InChI: InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
• InChIKey: JQCXWCOOWVGKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diheptyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: DHPP
• Synonyms: Diheptyl phthalate; Phthalic acid di-n-heptyl ester; Di-n-heptyl phthalate; 邻苯二甲酸双庚酯; 邻苯二甲酸二正庚酯

Database IDs

• CAS Number: 3648-21-3
• EC Number: 222-885-4
• MDL Number: MFCD00043680
• Beilstein Number: 2336623
• PubChem SID: 24868975; 162240433
• PubChem CID: 19284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.2954097
• LogD (pH = 7.4): 7.2954097
• Log P: 7.2954097
• Molar Refractivity: 105.4618 cm^3
• Polarizability: 41.266838 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 195 °C/0.04 mmHg(lit.); 360°C
• Flash Point: 113 °C; 213°C(415°F); 235.4 °F
• Density: 0.988 g/mL at 25 °C(lit.); 0.992
• Refractive Index: 1.4860; n20/D 1.485; n20/D 1.485(lit.)

Safety Information

• RTECS: TI1090000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 62-63; 63-36/37/38
• Safety Statements: 23-36/37; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H361; H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338; P281-P201-P202-P308+P313-P405-P501A
• 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% (GC); 97%; 98+%
• Grade: purum
• Acid Value: ≤1
• Linear Formula: C6H4-1,2-[CO2(CH2)6CH3]2

DETAILS

Sigma Aldrich - 454818

Packaging
10, 50 g in glass bottle