1,2-dipentyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 135014
• Molecular Formular: C18H26O4
• Molecular Mass: 306.39664
• Monoisotopic Mass: 306.18310931
• SMILES: c1ccc(c(c1)C(=O)OCCCCC)C(=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 (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dipentyl (^2H₄)phthalate
• Synonyms: Di-n-pentyl phthalate-d4; Dipentyl phthalate-3,4,5,6-d4; 邻苯二甲酸二正戊酯-d4; 邻苯二甲酸二戊酯-3,4,5,6-d4

Database IDs

• CAS Number: 358730-89-9
• MDL Number: MFCD01861607
• PubChem SID: 162229289
• PubChem CID: 71309030

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: 33.924175 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: 1.036 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 60-61-50
• Safety Statements: 53-45-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360FD-H400
• GHS Precautionary statements: P201-P273-P308 + P313
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 99% (CP)
• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 310.36 by atom % calculation
• Empirical Formula (Hill Notation): C18D4H22O4

DETAILS

Sigma Aldrich - 617261

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.