1-benzyl 2-butyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 134925
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c1ccc(c(c1)C(=O)OCCCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
• InChIKey: IRIAEXORFWYRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-butyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-butyl (^2H₄)phthalate
• Synonyms: 1,2-Benzenedicarboxylic-d4 Acid 1-Butyl 2-(Phenylmethyl) Ester; Phthalic Acid-d4 Benzyl Butyl Ester; BBP-d4; Benzyl n-Butyl Phthalate-d4; Butyl Benzyl Phthalate-d4; Diacizer D 160-d4; Ketjenflex 160-d4; NSC 71001-d4; Palatinol BB-d4; S 160-d4; Sant 160-d4; Santicizer 160-d4; Santicizer C 160-d4; Santicizer S 106-d4; Santicizer S 160-d4 Sicol 160-d4; Spatozoate-d4; Unimoll BB-d4; n-Butyl Benzyl Phthalate-d4; n-Butyl Benzyl Phthalate-d4 Diester; Benzyl Butyl Phthalate-d4; Benzyl butyl phthalate-3,4,5,6-d4; 邻苯二甲酸苄基丁基酯-3,4,5,6-d4

Database IDs

• CAS Number: 93951-88-3
• MDL Number: MFCD00143880
• PubChem SID: 24874827; 162229200
• PubChem CID: 16213880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.028572
• LogD (pH = 7.4): 5.028572
• Log P: 5.028572
• Molar Refractivity: 88.5948 cm^3
• Polarizability: 34.305416 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.114 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: 61-50/53-62
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360Df-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• RID/ADR: UN 3082 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 316.32 by atom % calculation
• Empirical Formula (Hill Notation): C19D4H16O4

DETAILS

Sigma Aldrich - 617113

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.

Toronto Research Chemicals - B233557

Labelled Benzyl Butyl Phthalate (B233555). A phthalate metabolite with genotoxic effect.

REFERENCES

• Reyes, F., et al.: J. Clin. Endocrinol. Metab., 37, 74 (1973)
• Engel, S., et al.: Neurotoxicology, 30, 522 (1973)