1. Names and Identifiers
- 1.1 Name
- anisaldehyde
- 1.2 Synonyms
- ar-Anisaldehyde; Benzaldehyde, methoxy-; Methoxybenzaldehyde; METHOXYBENZALDEHYDE(UNSPECIFIED);
- 1.3 CAS No.
- 50984-52-6
- 1.4 CID
- 31244
- 1.5 EINECS
- 256-891-3
- 1.6 Molecular Formula
- C8H8O2
- 1.7 Inchi
- InChI=1S/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H
- 1.8 InChkey
- GEOWCLRLLWTHDN-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- O=COC1=CC=CC=C1
- 1.10 Isomers Smiles
- COC1=CC=C(C=C1)C=O
2. Properties
- 2.1 Vapour pressure
- 4.7 (Air = 1)
- 2.2 Solubility
- 0.03 M
- 2.3 Viscosity
- Dynamic viscosity = 4.22 mPa s at 25 °C 2017
- 2.4 VaporDensity
- 4.7 (Air = 1)
- 2.5 Decomposition
- Hazardous decomposition products formed under fire conditions: Carbon oxides
- 2.6 Odor
- Hawthorn odor
- 2.7 pKa
- pKa 15.96 (25 °,hydrate, 1% EtOH)
- 2.8 Water Solubility
- 0.03 M
- 2.9 Spectral Properties
- INDEX OF REFRACTION: 1.5730 @ 20 DEG C/D; MAX ABSORPTION (HEXANE): 272 NM (LOG E= 4.20); 278 NM (LOG E= 4.10); 286 NM (LOG E= 3.74); SADTLER REFERENCE NUMBER: 1946 (IR, PRISM); 10848 (IR, GRATING); 126 (NMR)
IR: 1081 (Coblentz Society Spectral Collection)
UV: 536 (Sadtler Research Laboratories Spectral Collection)
NMR: 194 (Varian Associates NMR Spectra Catalogue)
MASS: 694 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
- 2.10 Stability
- Stable under recommended storage conditions.
3. Safety and Handling
- 3.1 Formulations/Preparations
- GRADES: LIQ & CRYSTALS, LATTER BEING THE DISULFITE COMPD.
4. 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
5. Computed Properties
- Molecular Weight：0g/mol
- Molecular Formula：C8H8O2
- Compound Is Canonicalized：True
- XLogP3-AA：136.052429494
- Monoisotopic Mass：136.052429494
- Complexity：104
- Rotatable Bond Count：2
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：2
- Topological Polar Surface Area：26.3
- Heavy Atom Count：：10
- 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：AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAihSgAACCAAkIAAIiAEGCMgMJjKENRqAMSAkwBEIqYeIzADOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
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7. Realated Product Infomation
EN
