Phthalic Acid Bis(2-butoxyethyl) Ester

Inquiry

Molecular Formula:

C20H30O6

Molecular Weight:

366.45

CAS Number:

117-83-9

Catalog Number:

117-83-9

Product Information

Molecular Formula:

C20H30O6

Molecular Weight:

366.45

Description

Bis(2-butoxyethyl)phthalate is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It is functionally related to a 2-butoxyethanol.

Synonyms

Bis(2-butoxyethyl) Phthalate

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/22 mmHg

Flash Point

205 °C

Purity

>85.0%(GC)

Density

1.06

Solubility

Phthalate esters are soluble to various extents in many common organic solvents and oils, but have a relatively low solubility in water. /Phthalate esters

Appearance

Colorless to Light yellow clear liquid

Application

Used as plasticizer for polyvinyl chloride, polyvinyl acetate, cellulosic, and other resins; Also used as a softener and processing aid for chloroprene rubber, nitrile-butadiene rubber, and styrene-butadiene rubber.

Refractive Index

1.486 at 20 °C

Stability

Fast to light

LogP

log Kow = 4.06 (est)

Vapor Pressure

0.00217 [mmHg]

Henry's Law Constant

2.03X10-12 atn-cu m/mol at 25 °C (est)

Decomposition

When heated to decomposition it emits acrid smoke and irritating fumes.

Safety Information

Hazards

H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.

Precautionary Statement

P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

4.4

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

366.20423867 g/mol

Monoisotopic Mass

366.20423867 g/mol

Topological Polar Surface Area

71.1Å²

Heavy Atom Count

Formal Charge

Complexity

349

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
CN-113578192-A	Granulator for preparing isomaltulose alcohol	2021-09-10
CN-113666680-A	Concrete slurry and preparation method thereof	2021-08-31
CN-113697293-A	Material heating and storing device for preparing isomaltulose alcohol	2021-08-31
CN-113530242-A	Environment-friendly waterproof heat-preservation construction method	2021-07-26
CN-113535678-A	Construction method of surface water environment priority pollutant list	2021-07-08
CN-113203825-A	Method for simultaneously determining multiple volatile substances in white spirit	2021-05-24
CN-112920235-A	Preparation method of isomalt	2021-01-29
AU-2020104335-A4	A method for detecting the gaseous phase migration of plasticizers-phthalic acid esters in plastic products	2020-12-24
CN-112229936-A	Method for simultaneously detecting 33 plastic additives in food contact material	2020-12-14
CN-112229936-B	Method for simultaneously detecting 33 plastic additives in food contact material	2020-12-14

Literatures

PMID	Publication Date	Title	Journal
16497524	2006-11-01	Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods	Journal of molecular graphics & modelling

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