Dipropyl phthalate - analytical standard, ≥99.7% , CAS No.131-16-8

CAS: 131-16-8 Cat. No.: D109635 Molecular Weight: 250.29 Beilstein Registry Number: 2332522 EC Number: 205-015-8

GRADE & PURITY Analytical standard, ≥99.7%

Synonyms

Dipropyl phthalate, PESTANAL(R), analytical standard | BRN 2332522 | Dipropyl phtalate | Q27127053 | Dipropyl phthalate | P0306 | Phthalic acid di-n-propyl ester | NSC 15314;Di-n-Propyl phthalate | NSC-15314 | SCHEMBL112063 | Tox21_201662 | dipropyl benze

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Dipropyl phthalate, PESTANAL(R), analytical standard | BRN 2332522 | Dipropyl phtalate | Q27127053 | Dipropyl phthalate | P0306 | Phthalic acid di-n-propyl ester | NSC 15314;Di-n-Propyl phthalate | NSC-15314 | SCHEMBL112063 | Tox21_201662 | dipropyl benze

Specifications & Purity

analytical standard, ≥99.7%

Biochemical and Physiological Mechanisms

Genotoxic agent. Alters immune mediator expression. Shows developmental toxic effects without teratogenicity in vivo . Orally active.

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99.7%

Names and Identifiers

• Canonical Smiles: CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
• IUPAC Name: dipropyl benzene-1,2-dicarboxylate
• InChIKey: MQHNKCZKNAJROC-UHFFFAOYSA-N
• INCHI: 1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
• Isomeric SMILES: CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
• WGK Germany: 3
• RTECS: TI1940000
• Molecular Weight: 250.29
• Beilstein: 2332522
• Reaxy-Rn: 2332522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2332522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Phthalates

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.497
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109 °C
• Boil Point(°C): 317.5°C
• Molecular Weight: 250.290 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 250.121 Da
• Monoisotopic Mass: 250.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 247.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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