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N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine

N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine

Inquiry

Molecular Formula:

C18H24N2

Molecular Weight:

268.40

CAS Number:

793-24-8

Catalog Number:

793-24-8

Product Information

Molecular Formula:

C18H24N2

Molecular Weight:

268.40

Description

N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine (CAS# 793-24-8) is an impurity of Enalapril (E555250), an antihypertensive and an angiotensin-converting enzyme (ACE) inhibitor.

Synonyms

4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine

IUPAC Name

4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine

Canonical SMILES

CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2

InChI

InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3

InChI Key

ZZMVLMVFYMGSMY-UHFFFAOYSA-N

Boiling Point

165 ℃ / 1 mmHg

Melting Point

49-53 ℃

Flash Point

202 ℃ (C.C)

Purity

> 98.0 % (GC)

Density

1.039 g/cm³

Solubility

less than 1 mg/mL at 63 °F

Appearance

Red to dark blue to black pellet

Application

Used as an antiozonant and antioxidant for butadiene rubber, nitrile-butadiene rubber, styrene-butadiene rubber, and synthetic isoprene rubber.

LogP

5.42270

Vapor Pressure

0.000005 [mmHg]

Safety Information

Hazards

H317:
May cause an allergic skin reaction.
H319:
Causes serious eye irritation.
H336:
May cause drowsiness or dizziness.
H373:
May cause damage to organs through prolonged or repeated exposure.
H410:
Very toxic to aquatic life with long-lasting effects.

Precautionary Statement

P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P314:
Get medical advice/attention if you feel unwell.
P391:
Collect spillage.

Computed Properties

XLogP3

5.6

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

268.193948774 g/mol

Monoisotopic Mass

268.193948774 g/mol

Topological Polar Surface Area

24.1Å²

Heavy Atom Count

Formal Charge

Complexity

250

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-114181438-A	Aviation tire shoulder rubber and preparation method and application thereof	2021-12-29
CN-114085303-A	Catalytic system, application thereof and preparation method of syndiotactic 1, 2-polybutadiene	2021-12-21
CN-114058008-A	Process for preparing semi-aromatic polyamides end-capped with monocarboxylic acids, semi-aromatic polyamides and molding compositions	2021-12-13
CN-114058009-A	Process for preparing semi-aromatic polyamides with reduced loss of diamine monomer, semi-aromatic polyamides and molding compositions	2021-12-13
CN-114058010-A	Process for preparing low-energy semiaromatic polyamides, semiaromatic polyamides and moulding compositions	2021-12-13
CN-114085482-A	Ultraviolet light crosslinked low-voltage ethylene propylene rubber insulating material and preparation method thereof	2021-12-13
CN-114133559-A	Process for preparing semiaromatic polyamides with reduced salt formation cycle, semiaromatic polyamides and moulding compositions	2021-12-13
CN-114133560-A	Process for preparing semiaromatic polyamides with improved impact strength, semiaromatic polyamides and moulding compositions	2021-12-13
CN-113968996-A	Wear-resistant hydrophobic low-rolling-resistance conveyor belt cover rubber and preparation method thereof	2021-12-09
CN-114015168-A	Novel rubber high polymer material	2021-12-08

Literatures

PMID	Publication Date	Title	Journal
25622337	2015-05-01	Population-based in vitro hazard and concentration-response assessment of chemicals: the 1000 genomes high-throughput screening study	Environmental health perspectives
19338586	2009-04-01	Skin sensitization potency and cross-reactivity of p-phenylenediamine and its derivatives evaluated by non-radioactive murine local lymph node assay and guinea-pig maximization test	Contact dermatitis
18661739	2008-05-01	Electrolytic treatment of wastewater containing n-phenyl-n'-1,3-dimethylbutyl-p-phenylenediamine	Environmental technology
16227180	2005-10-01	New phenylenediamine antiozonants for commodities based on natural and synthetic rubber	Food additives and contaminants

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