1,2-dipropyl benzene-1,2-dicarboxylate

• ChemBase ID: 108156
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: CCCOC(=O)c1ccccc1C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccccc1C(=O)OCCC
• InChI: InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: MQHNKCZKNAJROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dipropyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: dipropyl phthalate
• Synonyms: Dipropyl phthalate; DI-n-PROPYL PHTHALATE; Benzene-1,2-dicarboxylic acid di-n-propyl ester; Phthalic acid di-n-propyl ester; Di-n-propyl phthalate; Dipropyl Phthalate; 邻苯二甲酸二丙酯; 邻苯二甲酸二正丙酯

Database IDs

• CAS Number: 131-16-8
• EC Number: 205-015-8
• MDL Number: MFCD00009371
• Beilstein Number: 2332522
• PubChem SID: 24887533; 24857478; 162089130; 24869141
• PubChem CID: 8559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7388604
• LogD (pH = 7.4): 3.7388604
• Log P: 3.7388604
• Molar Refractivity: 68.6538 cm^3
• Polarizability: 26.544844 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-170°C/3mm; 317.5 °C(lit.)
• Flash Point: >110°C(230°F); 109 °C; 228.2 °F
• Density: 1.078 g/mL at 25 °C(lit.); 1.082
• Refractive Index: 1.4970; n20/D 1.497; n20/D 1.497(lit.)

Safety Information

• RTECS: TI1940000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 51/53-62; 62-51/53
• Safety Statements: 36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H361f-H411; H361-H411-H401
• GHS Precautionary statements: P273-P281; P281-P273-P308+P313-P391-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.5% (HPLC); 98%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: C6H4-1,2-(CO2CH2CH2CH3)2

DETAILS

Sigma Aldrich - 290602

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 45624

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH