Isovanillin

• CAS: 621-59-0
• Catalog Number: ACM621590
• Category: Other Products
• Molecular Weight: 152.15
• Molecular Formula: C8H8O3
• Synonyms: 2-Methoxy-5-formylphenol
• IUPAC Name: 3-Hydroxy-4-methoxybenzaldehyde
• Canonical SMILES: COC1=C(C=C(C=C1)C=O)O
• InChI: InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
• InChI Key: JVTZFYYHCGSXJV-UHFFFAOYSA-N
• Boiling Point: 179 °C/15 mmHg(lit.)
• Melting Point: 113-116 °C
• Flash Point: 179 °C
• Density: 1.20 g/cm³
• Solubility: Soluble in acetone, methanol
• Appearance: Faintly brown crystalline
• Storage: Keep in dark place, sealed in dry, room temperature
• Complexity: 135
• Exact Mass: 152.047344113
• Hazard Statements: Xi
• Monoisotopic Mass: 152.047344113
• Physical State: Crystalline
• Refractive Index: 1.4945
• Safety Description: 26-36/37-36
• Storage Conditions: Dark and dry place,Room Temperature
• Supplemental Hazard Statements: H335-H315-H319
• Symbol: GHS07
• Topological Polar Surface Area: 46.5 Ų

Custom Q&A

What is the molecular formula of isovanillin?

The molecular formula of isovanillin is C8H8O3.

What is the molecular weight of isovanillin?

The molecular weight of isovanillin is 152.15 g/mol.

What are some synonyms for isovanillin?

Some synonyms for isovanillin include 3-Hydroxy-4-methoxybenzaldehyde, Isovanillin, Isovanilline, and 5-Formylguaiacol.

What is the InChIKey for isovanillin?

The InChIKey for isovanillin is JVTZFYYHCGSXJV-UHFFFAOYSA-N.

Where is isovanillin found naturally?

Isovanillin is a natural product found in Ficus erecta var. beecheyana, Sphallerocarpus gracilis, and other organisms with data available.

What is the CAS number for isovanillin?

The CAS number for isovanillin is 621-59-0.

What is the European Community (EC) number for isovanillin?

The European Community (EC) number for isovanillin is 210-694-9.

What is the XLogP3 value for isovanillin?

The XLogP3 value for isovanillin is 1.

How many hydrogen bond donor counts does isovanillin have?

Isovanillin has 1 hydrogen bond donor count.

What is the topological polar surface area of isovanillin?

The topological polar surface area of isovanillin is 46.5 Å2.

Synthetic Use

Upstream Synthesis Route 1

• 67-66-3
• 90-05-1

• 621-59-0
• 148-53-8
• 121-33-5

Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 8, p. 543 - 546
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 8, p. 543 - 546

Downstream Synthesis Route 1

• 621-59-0

• 40957-83-3

Reference: [1] Journal of Natural Products, 2003, vol. 66, # 1, p. 149 - 151

Downstream Synthesis Route 2

• 621-59-0

• 67287-53-0

Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2315 - 2325
[2] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2315 - 2325
[3] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2315 - 2325

Downstream Synthesis Route 3

• 621-59-0
• 141-82-2

• 537-73-5

Reference: [1]Synthetic Communications,1995,vol. 25,p. 3187 - 3197

Downstream Synthesis Route 4

• 621-59-0

• 37687-57-3

Reference: [1]Tetrahedron Letters,1993,vol. 34,p. 1681 - 1684

* For details of the synthesis route, please refer to the original source to ensure accuracy.