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126764-17-8

1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino is a pale yellow oil that serves as an intermediate in the synthesis of Terbinafine (T107500).

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  • 126764-17-8 Structure

  • Basic information

    1. Product Name: 1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino
    2. Synonyms: 1-Chloro-6,6-dimethylhept-2-en-4-yne(cis+trans);1-chloro-6,6-dimethyl-5-hept-2-en-4-yne;1-CHLORO-6,6-DIMETHYL-2-ENE-4-YNE-HEPTANE;1-CHLORO-6,6-DIMETHYL-2-HEPTEN-4-YNE;2-HEPTEN-4-YNE, 1-CHLORO-6,6-DIMETHYL-, (2E)-;TRANS-1-CHLORO-6,6-DIMETHYL-2-HEPTENE-4-YNE;1-chloro-6,6-dimethyl-2-ene-4-yene-heptane;1-chloro-6,6-dimethyl-2-hepten-4-yn
    3. CAS NO:126764-17-8
    4. Molecular Formula: C9H13Cl
    5. Molecular Weight: 156.65
    6. EINECS: 1806241-263-5
    7. Product Categories: (intermediate of terbinafine hcl);Miscellaneous Reagents;API Intermediate
    8. Mol File: 126764-17-8.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 207-208°C
    3. Flash Point: 75°C
    4. Appearance: /
    5. Density: 0.946
    6. Vapor Pressure: 0.324mmHg at 25°C
    7. Refractive Index: 1.4850
    8. Storage Temp.: Amber Vial, Refrigerator, Under Inert Atmosphere
    9. Solubility: Chloroform, Ethyl Acetate (Slightly), Hexane (Slightly), Methanol (Slightly)
    10. Stability: Light Sensitive
    11. CAS DataBase Reference: 1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino(CAS DataBase Reference)
    12. NIST Chemistry Reference: 1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino(126764-17-8)
    13. EPA Substance Registry System: 1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino(126764-17-8)

  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 36/37/38
    3. Safety Statements: 26-37
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 126764-17-8(Hazardous Substances Data)

126764-17-8 Usage

Uses

Used in Pharmaceutical Industry:
1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino is used as a chemical intermediate for the synthesis of Terbinafine, an antifungal medication. It plays a crucial role in the production process, contributing to the development of effective treatments for fungal infections.

Check Digit Verification of cas no

The CAS Registry Mumber 126764-17-8 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,2,6,7,6 and 4 respectively; the second part has 2 digits, 1 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 126764-17:
(8*1)+(7*2)+(6*6)+(5*7)+(4*6)+(3*4)+(2*1)+(1*7)=138
138 % 10 = 8
So 126764-17-8 is a valid CAS Registry Number.
InChI:InChI=1/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+

126764-17-8 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
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  • Detail

  • Alfa Aesar

  • (B25320)  1-Chloro-6,6-dimethyl-2-hepten-4-yne, cis + trans, tech. 90%   

  • 126764-17-8

  • 1g

  • 267.0CNY

  • Detail

  • Alfa Aesar

  • (B25320)  1-Chloro-6,6-dimethyl-2-hepten-4-yne, cis + trans, tech. 90%   

  • 126764-17-8

  • 5g

  • 886.0CNY

  • Detail

126764-17-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-Chloro-6,6-dimethylhept-2-en-4-yne(cis+trans)

1.2 Other means of identification

Product number -
Other names 1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:126764-17-8 SDS

126764-17-8Synthetic route

3-hydroxy-6,6-dimethylhept-1-ene-4-yne
78629-20-6

3-hydroxy-6,6-dimethylhept-1-ene-4-yne

1-chloro-6,6-dimethyl-2-hepten-4-yne
126764-17-8

1-chloro-6,6-dimethyl-2-hepten-4-yne

Conditions
ConditionsYield
With hydrogenchloride; trichlorophosphate In water; acetonitrile at 10 - 28℃; for 6.33333h;
With hydrogenchloride In water; acetonitrile at 0 - 20℃; for 9h;
1-chloro-6,6-dimethyl-2-hepten-4-yne
126764-17-8

1-chloro-6,6-dimethyl-2-hepten-4-yne

N-methyl-1-naphthalenemethylamine hydrochloride
65473-13-4

N-methyl-1-naphthalenemethylamine hydrochloride

terbinafine hydrochloride
78628-80-5

terbinafine hydrochloride

Conditions
ConditionsYield
Stage #1: 1-chloro-6,6-dimethyl-2-hepten-4-yne; N-methyl-1-naphthalenemethylamine hydrochloride With sodium carbonate In water; N,N-dimethyl-formamide at 11 - 60℃; for 6.25h;
Stage #2: With hydrogenchloride In water for 0.5h; pH=0.2;
Stage #1: 1-chloro-6,6-dimethyl-2-hepten-4-yne; N-methyl-1-naphthalenemethylamine hydrochloride With sodium carbonate In water; N,N-dimethyl-formamide at 10 - 75℃; for 6.75h;
Stage #2: With hydrogenchloride In dichloromethane; water at 10 - 15℃; for 0.5h; Product distribution / selectivity;
Stage #1: 1-chloro-6,6-dimethyl-2-hepten-4-yne; N-methyl-1-naphthalenemethylamine hydrochloride With sodium carbonate In water at 10 - 75℃; for 6.75h;
Stage #2: With hydrogenchloride In dichloromethane; water at 10 - 15℃; for 0.5h; Product distribution / selectivity;
1-chloro-6,6-dimethyl-2-hepten-4-yne
126764-17-8

1-chloro-6,6-dimethyl-2-hepten-4-yne

N-methyl-1-naphthalenemethylamine
14489-75-9

N-methyl-1-naphthalenemethylamine

terbinafine hydrochloride
78628-80-5

terbinafine hydrochloride

Conditions
ConditionsYield
Stage #1: 1-chloro-6,6-dimethyl-2-hepten-4-yne; N-methyl-1-naphthalenemethylamine With sodium hydroxide In water at 20 - 100℃; for 2h;
Stage #2: With hydrogenchloride In dichloromethane; water at 20℃; for 1h;
1-chloro-6,6-dimethyl-2-hepten-4-yne
126764-17-8

1-chloro-6,6-dimethyl-2-hepten-4-yne

N-methyl-1-naphthalenemethylamine hydrochloride
65473-13-4

N-methyl-1-naphthalenemethylamine hydrochloride

terbinafin
91161-71-6

terbinafin

Conditions
ConditionsYield
With sodium carbonate In water at 10 - 75℃; for 6.75h; Product distribution / selectivity;
With sodium carbonate In water; N,N-dimethyl-formamide at 10 - 75℃; for 6.75h; Product distribution / selectivity;
1-chloro-6,6-dimethyl-2-hepten-4-yne
126764-17-8

1-chloro-6,6-dimethyl-2-hepten-4-yne

5-methyl-indole-2,3-dione
608-05-9

5-methyl-indole-2,3-dione

A

1-[(R)-4,4-dimethyl-1-vinyl-2-pentynyl]-5-methyl-2,3-indolinedione

1-[(R)-4,4-dimethyl-1-vinyl-2-pentynyl]-5-methyl-2,3-indolinedione

B

1-[(S)-4,4-dimethyl-1-vinyl-2-pentynyl]-5-methyl-2,3-indolinedione

1-[(S)-4,4-dimethyl-1-vinyl-2-pentynyl]-5-methyl-2,3-indolinedione

Conditions
ConditionsYield
With cyclopentadienylruthenium(II) trisacetonitrile hexafluorophosphate; benzyl ((11bS)-2,6-bis(3,5-di(tert-butyl)-4-methoxyphenyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphosphepin-4-yl)-L-prolinate; N-ethyl-N,N-diisopropylamine; carbonic acid dimethyl ester at 40℃; Sealed tube; Overall yield = 40 percent; Overall yield = 56 mg; enantioselective reaction;A n/a
B n/a

126764-17-8Relevant articles and documents

PROCESS FOR PREPARING TERBINAFINE

-

Page/Page column 16, (2010/11/27)

A process for preparing terbinafine or a salt thereof having high purity.

IMPROVED PROCESS FOR THE PREPARATION OF TERBINAFINE HYDROCHLORIDE AND NOVEL CRYSTALLINE FORM OF TERBINAFINE

-

Page/Page column 20, (2010/11/28)

Improved process for the preparation of Terbinafme Hydrochloride compound of formula (I): substantially free of Genotoxic impurity compound of formula (II) and Novel crystalline form of Terbinafine.

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