Vanillin - for synthesis , CAS No.121-33-5

CAS: 121-33-5 Cat. No.: V431597 Formula: C₈H₈O₃ Molecular Weight: 152.15 Beilstein Registry Number: 472792 EC Number: 204-465-2 PubChem CID: 1183

GRADE & PURITY for Synthesis

Synonyms

4-Hydroxy-3-methoxybenzaldehyde

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

4-Hydroxy-3-methoxybenzaldehyde

Specifications & Purity

for synthesis

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Grade

for Synthesis

Names and Identifiers

Pubchem Sid

504750476

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750476

Canonical Smiles

COC1=C(C=CC(=C1)C=O)O

IUPAC Name

4-hydroxy-3-methoxybenzaldehyde

InChIKey

MWOOGOJBHIARFG-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

Isomeric SMILES

COC1=C(C=CC(=C1)C=O)O

WGK Germany

1

RTECS

YW5775000

PubChem CID

1183

Molecular Weight

152.15

Beilstein

472792

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Anisole - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Ether - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TRIM24 Tchem Transcription intermediary factor 1-alpha (2 Activities)

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TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (2 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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TYR Tclin Tyrosinase (717 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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SLC6A1 Tclin GABA transporter 1 (308 Activities)

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ABAT Tclin Gamma-amino-N-butyrate transaminase (140 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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ALDH5A1 Tclin Succinate semialdehyde dehydrogenase (19 Activities)

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PRKDC Tchem DNA-dependent protein kinase (1929 Activities)

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MPO Tchem Myeloperoxidase (1002 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PANC-1 (6144 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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SF-295 (48000 Activities)

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SH-SY5Y (11521 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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H9 (1832 Activities)

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HCC 2998 (41480 Activities)

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Associated Targets(non-human)

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Faah Anandamide amidohydrolase (3907 Activities)

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Artemia salina (1320 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Candida albicans (78123 Activities)

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Nakaseomyces glabratus (9108 Activities)

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Candida tropicalis (8381 Activities)

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Meloidogyne incognita (862 Activities)

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Musca domestica (713 Activities)

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Mus musculus (284745 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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RAW264.7 (28094 Activities)

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RBL-2H3 (1162 Activities)

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Vero (26788 Activities)

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Rdl GABA receptor subunit (76 Activities)

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Fusarium verticillioides (912 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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BCHE Cholinesterase (8742 Activities)

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Curvularia lunata (722 Activities)

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Fusarium incarnatum (10 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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PNLIP Pancreatic triacylglycerol lipase (476 Activities)

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Trypanosoma congolense (178 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: 9g/L
• Sensitivity: Light sensitive；Air and moisture sensitive
• Flash Point(°F): 307°F
• Flash Point(°C): 153°C
• Boil Point(°C): 170 °C/15 mmHg
• Melt Point(°C): 81-83°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 135.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What does for synthesis mean?

for synthesis indicates that the material has been processed and tested for specialty industrial processing. Specifications focus on the impurities that affect performance in that application — for example, metal content for electronics, particle size for batteries, refractive index for optics, or moisture content for moisture-sensitive processes.

How should this product be stored?

Store at room temperature, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 121-33-5, the molecular formula is C8H8O3, and the molecular weight is 152.15 g/mol. InChIKey MWOOGOJBHIARFG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.