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Home> Encyclopedia >   /  Agrochemicals & Pesticides  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Ester & Derivatives  /  Chemical Auxiliary Agent
4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine structure
4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine structure

4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine

Iupac Name:triethyl phosphate
CAS No.:78-40-0
Molecular Weight:182.156
1. Names and Identifiers
1.1 Name
4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine
1.2 Synonyms

2-(4-tert-Butylphenyl)-1-butanamine 2-(4-tert-Butylphenyl)butylamine Benzeneethanamine, 4-(1,1-dimethylethyl)-β-ethyl-

1.3 CAS No.
78-40-0
1.4 CID
6535
1.5 Molecular Formula
C19H20N2O3 (isomer)
1.6 Inchi
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
1.7 InChkey
DQWPFSLDHJDLRL-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOP(=O)(OCC)OCC
1.9 Isomers Smiles
CCOP(=O)(OCC)OCC
2. Properties
3.1 Melting point
-56℃
3.1 Refractive index
1.405-1.407
3.1 Vapour pressure
1 mm Hg ( 40 °C)
3.1 Precise Quality
182.07100
3.1 PSA
54.57000
3.1 logP
2.20400
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S25
4.1 Packing Group
Z01
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H319
4.1 RIDADR
TC7900000
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
TC7900000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:182.156g/mol
  • Molecular Formula:C19H20N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:182.07079595
  • Monoisotopic Mass:182.07079595
  • Complexity:113
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:44.8
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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