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
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.
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.
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 |
