1,2-dipentyl benzene-1,2-dicarboxylate

• ChemBase ID: 157848
• Molecular Formular: C18H26O4
• Molecular Mass: 306.39664
• Monoisotopic Mass: 306.18310931
• SMILES: CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
• Canonical SMILES: CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
• InChI: InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
• InChIKey: IPKKHRVROFYTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dipentyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: amoil
• Synonyms: Dipentyl phthalate; Di-n-pentyl phthalate; Phthalic acid di-n-pentyl ester; Di-n-pentyl phthalate; 邻苯二甲酸二戊酯

Database IDs

• CAS Number: 131-18-0
• EC Number: 205-017-9
• MDL Number: MFCD00041934
• Beilstein Number: 1987323
• PubChem SID: 24887532; 24868029; 162251984
• PubChem CID: 8561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.517135
• LogD (pH = 7.4): 5.517135
• Log P: 5.517135
• Molar Refractivity: 87.0578 cm^3
• Polarizability: 33.900604 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 342°C
• Flash Point: 118 °C; 244.4 °F
• Density: 1.025 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.490

Safety Information

• RTECS: TI1930000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 60-61-50
• Safety Statements: 53-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360FD-H400; H360-H400
• GHS Precautionary statements: P201-P273-P308 + P313; P281-P273-P308+P313-P391-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥99.0%; ≥99.0% (GC); 98%
• Grade: analytical standard; Selectophore™
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C18H26O4

DETAILS

Sigma Aldrich - 80154

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer for PVC membrane electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH