Bis(2-butoxyethyl) phthalate

• CAS: 117-83-9
• Catalog Number: ACM117839-3
• Category: Main Products
• Molecular Weight: 366.4
• Molecular Formula: C20H30O6
• Synonyms: Palatinol K
• IUPAC Name: Bis(2-butoxyethyl) benzene-1,2-dicarboxylate
• Canonical SMILES: CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC
• InChI: InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
• InChI Key: CMCJNODIWQEOAI-UHFFFAOYSA-N
• Boiling Point: 270 °C
• Melting Point: -54.9°C
• Flash Point: 205 °C
• Density: 1.06 g/mL
• Appearance: Colorless liquid
• Complexity: 349
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Exact Mass: 366.20423867
• Formal Charge: 0
• Heavy Atom Count: 26
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 366.20423867
• Physical State: Solid
• Rotatable Bond Count: 16
• Topological Polar Surface Area: 71.1 Ų
• Undefined Bond Stereocenter Count: 0

Case Study

Study on the Developmental Toxicity of Bis(2-Butoxyethyl Phthalate)

Liu, Miaoqing, et al. Toxicology Letters, 2021, 351, 65-77.

Phthalates, such as bis(2-butoxyethyl) phthalate (BBOP), are common plasticizers widely found in the environment. The study evaluated the effects of BBOP on fetal Leydig cell development following in utero exposure to rats.
Assessment methods and results
· During the study, pregnant Sprague Dawley dams were divided randomly into 6 groups and administered BBOP through gavage at varying doses (0, 10, 100, 250, 500, and 1000 mg/kg body weight/day) from gestational day (GD) 14 to GD 21.
· Seven out of the eight dams in the 1000 mg/kg BBOP group passed away before delivery, while 12 out of the 20 dams in the 500 mg/kg BBOP group experienced complete litter loss.
· BBOP at the 500 mg/kg dose resulted in a significant decrease in both maternal and male offspring body weight, as well as a decline in serum testosterone levels and anogenital distance of male fetuses on GD 21. Fetal Leydig cell proliferation and numbers were notably increased at 500 mg/kg, with abnormal aggregation observed at 250 and 500 mg/kg.
· The expression of various genes related to Leydig and Sertoli cells was also affected by BBOP exposure, with a reduction in the expression of certain genes and an increase in others. Furthermore, the phosphorylation of AKT1, AKT2, and ERK1/2 was significantly decreased by BBOP exposure. These findings suggest that in utero exposure to BBOP can disrupt fetal Leydig cell development potentially through the inhibition of AKT1, AKT2, and ERK1/2 phosphorylation.

Custom Q&A

What is the molecular formula of Bis(2-N-butoxyethyl)phthalate?

The molecular formula of Bis(2-N-butoxyethyl)phthalate is C20H30O6.

What are some synonyms for Bis(2-N-butoxyethyl)phthalate?

Some synonyms for Bis(2-N-butoxyethyl)phthalate include BIS(2-BUTOXYETHYL) PHTHALATE, Kesscoflex, Kronisol, and Palatinol K.

What is the molecular weight of Bis(2-N-butoxyethyl)phthalate?

The molecular weight of Bis(2-N-butoxyethyl)phthalate is 366.4 g/mol.

What is the IUPAC name of Bis(2-N-butoxyethyl)phthalate?

The IUPAC name of Bis(2-N-butoxyethyl)phthalate is bis(2-butoxyethyl) benzene-1,2-dicarboxylate.

What is the InChIKey for Bis(2-N-butoxyethyl)phthalate?

The InChIKey for Bis(2-N-butoxyethyl)phthalate is CMCJNODIWQEOAI-UHFFFAOYSA-N.

What is the Canonical SMILES for Bis(2-N-butoxyethyl)phthalate?

The Canonical SMILES for Bis(2-N-butoxyethyl)phthalate is CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC.

What is the CAS number for Bis(2-N-butoxyethyl)phthalate?

The CAS number for Bis(2-N-butoxyethyl)phthalate is 117-83-9.

What is the XLogP3 value for Bis(2-N-butoxyethyl)phthalate?

The XLogP3 value for Bis(2-N-butoxyethyl)phthalate is 4.4.

How many hydrogen bond acceptor counts does Bis(2-N-butoxyethyl)phthalate have?

Bis(2-N-butoxyethyl)phthalate has 6 hydrogen bond acceptor counts.

What is the topological polar surface area of Bis(2-N-butoxyethyl)phthalate?

The topological polar surface area of Bis(2-N-butoxyethyl)phthalate is 71.1 Å2.