Phthalic Acid Dihexyl Ester

Product Information

Molecular Formula:
C20H30O4
Molecular Weight:
334.45
Description
Di-n-hexyl phthalate is a yellow-brown oily viscous liquid with a slight aromatic odor. Insoluble in water.
Synonyms
Phthalic Acid Dihexyl Ester
IUPAC Name
dihexyl benzene-1,2-dicarboxylate
Canonical SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
InChI
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChI Key
KCXZNSGUUQJJTR-UHFFFAOYSA-N
Boiling Point
185°C(0.5 torr)
Melting Point
-72 °F
Flash Point
177 °C
Purity
95%
Density
1.01 g/cm3
Solubility
Insoluble
Appearance
Colorless to Almost colorless clear liquid
Application
Used as plasticizer; Used to make plastisols for automobile parts and dip-molded products.
Refractive Index
1.49
LogP
log Kow = 6.82
Vapor Pressure
0.000014 [mmHg]
Henry's Law Constant
2.57X10-5 atm-cu m/mol at 25 °C (est)
Odor
Slightly aromatic

Safety Information

Hazards
H360:
May damage fertility or the unborn child.
H413:
May cause long-lasting harmful effects to aquatic life.
Precautionary Statement
P201:
Obtain special instructions before use.
P202:
Do not handle until all safety precautions have been read and understood.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P308+P313:
If exposed or concerned:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3
6.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
14
Exact Mass
334.21440943 g/mol
Monoisotopic Mass
334.21440943 g/mol
Topological Polar Surface Area
52.6Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
320
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-114112597-A Method for preparing milk powder containing phthalate plasticizer and application thereof 2021-12-07
CN-113960879-A Hard mask composition, preparation method thereof and pattern forming method 2021-11-02
CN-113960880-A Hard mask composition, preparation method thereof and pattern forming method 2021-11-02
CN-113960882-A Hard mask composition, preparation method thereof and pattern forming method 2021-11-02
CN-113527233-A Method for continuously producing succinic anhydride 2021-08-18
CN-113651783-A Method for producing maleic anhydride and succinic anhydride in switching mode 2021-08-18
CN-113563969-A Method for removing plasticizer in camellia oleosa seed oil 2021-08-11
CN-113426159-A Solid phase micro-extraction tube, preparation method thereof, extraction device and application 2021-08-04
CN-113671068-A Method for analyzing environmental pollutant targeting exposure component in blood plasma and application thereof 2021-07-27
CN-113535678-A Construction method of surface water environment priority pollutant list 2021-07-08

Literatures

PMID Publication Date Title Journal
33983380 2021-08-03 Genomic and Hormonal Biomarkers of Phthalate-Induced Male Rat Reproductive Developmental Toxicity Part II: A Targeted RT-qPCR Array Approach That Defines a Unique Adverse Outcome Pathway Toxicological sciences : an official journal of the Society of Toxicology
33043605 2021-02-01 Combining metabolomics with bioanalysis methods to investigate the potential toxicity of dihexyl phthalate Environmental toxicology
32693021 2020-10-10 Di-n-hexyl phthalate causes Leydig cell hyperplasia in rats during puberty Toxicology letters
28927721 2018-02-01 Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay Toxicology in vitro : an international journal published in association with BIBRA
28571686 2017-08-05 Agonistic and antagonistic effects of phthalates and their urinary metabolites on the steroid hormone receptors ERα, ERβ, and AR Toxicology letters
26934186 2016-11-01 Evaluation of the effects of deltamethrin on the fetal rat testis Journal of applied toxicology : JAT
25938866 2015-06-15 Structure-dependent activity of phthalate esters and phthalate monoesters binding to human constitutive androstane receptor Chemical research in toxicology
24994688 2014-11-01 Assessment of estrogenic potential of diethyl phthalate in female reproductive system involving both genomic and non-genomic actions Reproductive toxicology (Elmsford, N.Y.)
23843199 2014-07-01 Phthalates efficiently bind to human peroxisome proliferator activated receptor and retinoid X receptor α, β, γ subtypes: an in silico approach Journal of applied toxicology : JAT
24503621 2014-01-01 Phthalate levels in cord blood are associated with preterm delivery and fetal growth parameters in Chinese women PloS one
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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