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Anisole, 3-isopropyl-5-methyl- (7CI) structure

Anisole, 3-isopropyl-5-methyl- (7CI)

 
1. Names and Identifiers
1.1 Name
Anisole, 3-isopropyl-5-methyl- (7CI)
1.2 Synonyms
1-Isopropyl-3-methoxy-5-methylbenzene; 1-Methoxy-3-methyl-5-(propan-2-yl)benzene; ANISOLE, 3-ISOPROPYL-5-METHYL-; Anisole, 3-isopropyl-5-methyl- (7CI); Benzene, 1-methoxy-3-methyl-5-(1-methylethyl)-;
1.3 CAS No.
91967-53-2
1.4 CID
22087530
1.5 Molecular Formula
C11H16O
1.6 Inchi
InChI=1S/C11H16O/c1-8(2)10-5-9(3)6-11(7-10)12-4/h5-8H,1-4H3
1.7 InChkey
SNBUMPJLHQPLII-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC(=CC(=C1)OC)C(C)C
1.9 Isomers Smiles
CC1=CC(=CC(=C1)OC)C(C)C
2. Synthesis Route
91967-53-2Total: 1 Synthesis Route
 
3228-03-3
3228-03-3 14 Suppliers
 
77-78-1
77-78-1 91 Suppliers
 
91967-53-2
91967-53-2 1 Suppliers
3. Precursor and Product
precursor:
4. Computed Properties
  • Molecular Weight:164.24414g/mol
  • Molecular Formula:C11H16O
  • Compound Is Canonicalized:True
  • XLogP3-AA:164.120115130
  • Monoisotopic Mass:164.120115130
  • Complexity:131
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:9.2
  • Heavy Atom Count::12
  • 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
  • CACTVS Substructure Key Fingerprint:AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSAmAIyBoAABACAAiBCAAACCAAgIAAAiAAGCIgMJiKEMRqAMCAkwBEIqAeAwPAOgAADAAAAAAAAAAYAAAAAAAAAAAAAAA==
5. Toltal 1 Suppliers View more
Tel: Update Time:2019/07/29
6. Realated Product Infomation
 
 
 
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