Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical  /  Basic Dyes  /  Pharmaceutical Intermediates  /  Organic Intermediate
1-Oxaspiro[4.5]dec-3-ene-3-carboxylic acid, 4-methyl-2-oxo-, methylester structure
1-Oxaspiro[4.5]dec-3-ene-3-carboxylic acid, 4-methyl-2-oxo-, methylester structure

1-Oxaspiro[4.5]dec-3-ene-3-carboxylic acid, 4-methyl-2-oxo-, methylester

Iupac Name:[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride
CAS No.:548-62-9
Molecular Weight:407.9788
1. Names and Identifiers
1.1 Name
1-Oxaspiro[4.5]dec-3-ene-3-carboxylic acid, 4-methyl-2-oxo-, methylester
1.2 CAS No.
548-62-9
1.3 CID
11057
1.4 Molecular Formula
C12H17NO3 (isomer)
1.5 Inchi
InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
1.6 InChkey
ZXJXZNDDNMQXFV-UHFFFAOYSA-M
1.7 Canonical Smiles
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
1.8 Isomers Smiles
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
2. 3D Conformer
3. Properties
3.1 Melting Point
215℃
3.2 Vapour
1.02X10-13 mm Hg at 25 °C (est)
3.3 Refractive Index
1.6010 (estimate)
4. Safety and Handling
4.1 Risk Statements
R22;R41;R45;R50/53
4.2 Safety Statements
S45;S53;S60;S61
4.3 HazardClass
9
4.3 PackingGroup
III
4.4 Transport
UN 3077
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:407.9788g/mol
  • Molecular Formula:C12H17NO3
  • Exact Mass:407.212826
  • Monoisotopic Mass:407.212826
  • Complexity:542
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:9.5
  • Heavy Atom Count:29
  • 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:2
8. Recommended Suppliers
Global265SuppliersView all >>
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:breeduan@crovellbio.com
Methyl violet 10B Cas 548-62-9 from China
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/Kilogram
  • Time: 2021/06/23
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
Crystal violet (C.I. 42555)
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 2 USD/Kilogram
  • Time: 2019/12/20
Inquire
  • Products:API
  • Tel:0086-27-59207850
  • Email:info@fortunachem.com
Gentian violet
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2020/01/07
Inquire
  • Products:Pharmaceutical intermediates Pesticide intermediates Food Additives Custom synthesis
  • Tel:+86-311-85355123
  • Email:zhuangkai@zk-chem.com
Gentian Violet;C.I. 42555/42535
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2021/03/02
Inquire