N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine
- Iupac Name：4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
- CAS No.: 793-24-8
- Molecular Weight：268.39656
- Modify Date.: 2022-11-25 02:15
- Introduction:
Gray purple to purplish brown flake or granular
N-(1,3-dimethylbutyl)-n'-phenyl-p-phenylenediamine is a purple flakes. (NTP, 1992)|DryPowder; DryPowder, Liquid; OtherSolid; OtherSolid, Liquid; PelletsLargeCrystals|BROWN-TO-VIOLET SOLID IN VARIOUS FORMS. TURNS DARK BROWN ON EXPOSURE TO LIGHT.
N-(1,3-dimethylbutyl)-n'-phenyl-p-phenylenediamine is a purple flakes. (NTP, 1992)
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1. Names and Identifiers
- 1.1 Name
- N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine
- 1.2 Synonyms
1,4-BENZENEDIAMINE, N-(1,3-DIMETHYLBUTYL)-N'-PHENYL 1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N-phenyl- 1,4-BenzenediaMine,N1-(1,3-diMethylbutyl)-N4-phenyl- 1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine 4020,N-(1,3-DiMethylbutyl)-N'-phenyl-p-phenylenediaMine EINECS 212-344-0 MFCD00072248 N-(1,3-Dimethylbutyl N-(1,3-dimethylbutyl)-N'-(phenyl)-p-phenylenediamine N-(1,3-dimethylbutyl)-N'-phenylbenzene-1,4-diamine N-(4-Methyl-2-pentanyl)-N'-phenyl-1,4-benzenediamine N-(4-methylpentan-2-yl)-N'-phenylbenzene-1,4-diamine N1-(4-methylpentan-2-yl)-N4-phenyl-benzene-1,4-diamine Santoflex 134PD SANTOFLEX(R) 13 PASTILLES Santoflex6PPD UNII-HJD0U67PS1
- 1.3 CAS No.
- 793-24-8
- 1.4 CID
- 13101
- 1.5 EINECS(EC#)
- 212-344-0
- 1.6 Molecular Formula
- C18H24N2 (isomer)
- 1.7 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
- 1.8 InChkey
- ZZMVLMVFYMGSMY-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
- 1.10 Isomers Smiles
- CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
2. Properties
- 2.1 Density
- 1.039
- 2.1 Melting point
- 45-46℃
- 2.1 Boiling point
- 260℃
- 2.1 Refractive index
- 1.599
- 2.1 Flash Point
- 204℃
- 2.1 Precise Quality
- 268.19400
- 2.1 PSA
- 24.06000
- 2.1 logP
- 5.42270
- 2.1 Solubility
- <0.1 g/100 mL at 17 ºC
- 2.2 Appearance
- Purple flakes.
- 2.3 Autoignition Temperature
- ~500 °C
- 2.4 Chemical Properties
- Gray purple to purplish brown flake or granular
- 2.5 Color/Form
- Dark, violet solid
- 2.6 pKa
- 6.73±0.32(Predicted)
- 2.7 Water Solubility
- H2O: <0.1 g/100 mL at 17 oC
- 2.8 StorageTemp
- Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
3. Use and Manufacturing
- 3.1 General Description
- Purple flakes.
- 3.2 Methods of Manufacturing
- REDUCTION OF EITHER P-NITRO- OR P-NITROSODIPHENYLAMINE TO FORM P-AMINODIPHENYLAMINE, FOLLOWED BY REACTION WITH 4-METHYL-2-PENTANONE & HYDROGENATION OVER A CATALYST|...reductive alkylation of p-phenylenediamine with methyl isobutyl ketone|Methyl isobutyl ketone + p-aminodiphenylamine (reductive amination)
- 3.3 Usage
-
Antioxidant, antiozonant (rubber).
4. Safety and Handling
- 4.1 Symbol
- GHS07, GHS09
- 4.1 Hazard Codes
- Xn,N
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- 22-43-50/53
- 4.1 Safety Statements
- 36/37-60-61
- 4.1 Packing Group
- I; II; III
- 4.1 Fire Hazard
- N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine is combustible. N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine Preparation Products And Raw materials Raw materials
- 4.2 Hazard Class
- 9
- 4.2 Hazard Declaration
- H302-H317-H410
- 4.2 DisposalMethods
- SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
- 4.3 RIDADR
- UN 3077 9 / PGIII
- 4.3 Caution Statement
- P273-P280-P501
- 4.3 Formulations/Preparations
- "Santoflex" /is/ trademark for a series of rubber antioxidants and antiozonants. /Santoflex/
WING-STAY IS TRADEMARK FOR SERIES OF PARAPHENYLENEDIAMINE DERIVATIVES USED AS STABILIZERS, ANTIOXIDANTS & ANTIOZONANTS FOR NATURAL & SYNTHETIC RUBBERS & LATICES. /WING-STAY/
- 4.4 WGK Germany
- 2
- 4.4 RTECS
- ST0900000
- 4.4 Safety
- Moderately toxic by ingestion. Low toxicity by skin contact. When heated to decomposition it emits toxic vapors of NOx.
- 4.5 Specification
-
1.Air & Water Reactions :N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine may be sensitive to prolonged exposure to air. Insoluble in water.
2.Reactivity Profile :You should protect N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine (CAS NO. 793-24-8)?from exposure to strong oxidizing agents such as chlorine or hydrogen peroxide. N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine will ignite if heated strongly.
3.Fire Hazard: N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine is combustible.
- 4.6 Toxicity
- LD50 oral in rat: 3580mg/kg
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Skin sensitization, Category 1
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H317 May cause an allergic skin reaction H410 Very toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
793-24-8Total: 14 Synthesis Route
8. Other Information
- 8.0 Storage Conditions
- REDUCTION OF EITHER P-NITRO- OR P-NITROSODIPHENYLAMINE TO FORM P-AMINODIPHENYLAMINE, FOLLOWED BY REACTION WITH 4-METHYL-2-PENTANONE & HYDROGENATION OVER A CATALYST|...reductive alkylation of p-phenylenediamine with methyl isobutyl ketone|Methyl isobutyl ketone + p-aminodiphenylamine (reductive amination)
- 8.1 Reactive Group
- Amines, Phosphines, and Pyridines
- 8.2 Reactivity Profile
- You should protect N-(1,3-DIMETHYLBUTYL)-N'-PHENYL-P-PHENYLENEDIAMINE from exposure to strong oxidizing agents such as chlorine or hydrogen peroxide. This material will ignite if heated strongly. (NTP, 1992)
- 8.3 Autoignition Temperature
- ~500 °C
- 8.4 Storage features
- Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access. Separated from strong oxidants.
- 8.5 Disposal Methods
- SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
- 8.6 Fire Hazards
- This compound is combustible. (NTP, 1992)|Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
- 8.7 Nonfire Spill Response
- SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
- 8.8 Personal Protective Equipment
- RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
- 8.9 Spillage Disposal
- Personal protection: protective gloves and particulate filter respirator adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting.
- 8.10 Inhalation Risk
- A harmful concentration of airborne particles can be reached quickly when dispersed, especially if powdered.
- 8.11 Effects Of Short Term Exposure
- The substance is mildly irritating to the eyes and skin.
- 8.12 Fire Prevention
- NO open flames.
- 8.13 Exposure Prevention
- STRICT HYGIENE!
- 8.14 Inhalation Prevention
- Use local exhaust or breathing protection.
- 8.15 Skin Prevention
- Protective clothing. Protective gloves.
- 8.16 Eye Pprevention
- Wear safety goggles.
- 8.17 First Aid
- EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Fresh air, rest.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
- 8.18 Human Toxicity Excerpts
- TEN AUTOMOBILE TIRES MFR BY 8 FIRMS INDUCED CONTACT SENSITIVITY IN 7 SUBJECTS ALLERGIC TO N-ISOPROPYL-N'-PHENYL-P-PHENYLENEDIAMINE ANTIOZONANT. N-(1,3-DIMETHYLBUTYL)-N'-PHENYL-P-PHENYLENEDIAMINE, AN ANTIOZONANT PURPORTED TO BE NONSENSITIZING, GAVE POS RESPONSES IN ALL PATIENTS ALLERGIC TO N-ISOPROPYL-N'-PHENYL-P-PHENYLENEDIAMINE.|The case of a 48 year old woman who had worked for 16 years in a rubber factory, in the quality control department of a rubber factory was discussed. Part of her work included the weighing of rubber chemicals, primarily in powdered form or as pellets. Although the patient wore leather gloves and a face mask, after a short period of time pruritus, erythema and vesicles developed on the uncovered skin of the hands and neck. Contact allergies were noted to N-(1,3-dimethylbutyl)-N'-phenyl-p-phenylenediamine, 2,2,4-trimethyl-1,2-dihydroquinoline and also to N-isopropyl-N'-phenyl-p-phenylenediamine. When away from her work, the patient did heal, only to relapse on returning to the job.
- 8.19 Mesh Entry Terms
- N-(1,3-dimethylbutyl)-N'-phenyl-1,4-phenylenediamine
- 8.20 Symptoms
-
Cough.
Redness.
Redness.
- 8.21 Production
- 50,000,000 - 100,000,000 lb|(1979) PROBABLY GREATER THAN 1.36X10+6 GRAMS|(1981) PROBABLY GREATER THAN 1.36X10+6 GRAMS
- 8.22 Formulations
- "Santoflex" /is/ trademark for a series of rubber antioxidants and antiozonants. /Santoflex/|WING-STAY IS TRADEMARK FOR SERIES OF PARAPHENYLENEDIAMINE DERIVATIVES USED AS STABILIZERS, ANTIOXIDANTS & ANTIOZONANTS FOR NATURAL & SYNTHETIC RUBBERS & LATICES. /WING-STAY/
- 8.23 Manufacturing Info
- Electrical equipment, appliance, and component manufacturing|1,4-Benzenediamine, N1-(1,3-dimethylbutyl)-N4-phenyl-: ACTIVE|Staining antidegradents that act as anti-flex-cracking agents and antiozonants
9. Computational chemical data
- Molecular Weight: 268.39656g/mol
- Molecular Formula: C18H24N2
- Compound Is Canonicalized: True
- XLogP3-AA: 5.6
- Exact Mass: 268.193948774
- Monoisotopic Mass: 268.193948774
- Complexity: 250
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 24.1
- Heavy Atom Count: 20
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAQAAAADSjBEAQywILAAACAACRCQACCAAAhAgAIiIAIZIgIIGLAkZGEIAhgkADIyAcQAAAMAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==
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