Veratraldehyde
- Iupac Name：3,4-dimethoxybenzaldehyde
- CAS No.: 120-14-9
- Molecular Weight：166.1739
- Modify Date.: 2023-02-09 14:38
- Introduction: Needles or chunky light peach powder. Has an odor of vanilla beans.
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1. Names and Identifiers
- 1.1 Name
- Veratraldehyde
- 1.2 Synonyms
204-373-2 3 4-DIMETHOXYBENZALDEHYDE 3,4-Dimethoxy benzaldehyde 3,4-DIMETHOXYBENZALDEHHYDE 3,4-DIMETHOXYBENZALDEHYD 3,4-Dimethoxybenzaldehyde 3,4-Dimethoxy-benzaldehyde 3,4-DIMETHOXYBENZALDEHYDE FOR SYNTHESIS 3,4-Dimethoxybenzenecarbonal 4-O-Methylvanillin Benzaldehyde, 3,4-dimethoxy- EINECS 204-373-2 MFCD00003363 protocatechualdehyde dimethyl ether p-Veratricaldehyde Veratraldehyd VERATRALDEHYDE (3,4-DIMETHOXYBENZALDEHYDE) VERATRALDEHYDE, 3,4-DIMETHOXY-BENZALDEHYDE VERATRALDEHYDE/3,4-DIMETHOXYBENZALDEHYDE VERATRIC ALDEHYDE VERATRYLALDEHYDE
- 1.3 CAS No.
- 120-14-9
- 1.4 CID
- 8419
- 1.5 EINECS(EC#)
- 204-373-2
- 1.6 Molecular Formula
- C9H10O3 (isomer)
- 1.7 Inchi
- InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
- 1.8 InChkey
- WJUFSDZVCOTFON-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- COC1=C(C=C(C=C1)C=O)OC
- 1.10 Isomers Smiles
- COC1=C(C=C(C=C1)C=O)OC
2. Properties
- 2.1 Density
- 1.114
- 2.1 Melting point
- 42-45℃
- 2.1 Boiling point
- 281℃
- 2.1 Refractive index
- 1.534
- 2.1 Flash Point
- >230 °F
- 2.1 Precise Quality
- 166.06300
- 2.1 PSA
- 35.53000
- 2.1 logP
- 1.51630
- 2.1 Solubility
- alcohol: freely soluble
- 2.2 Appearance
- Veratraldehyde appears as needles or chunky light peach powder. Has an odor of vanilla beans. (NTP, 1992)
- 2.3 Storage
- Air Sensitive. Store under Argon. Ambient temperatures.
- 2.4 Color/Form
- Powder
- 2.5 Water Solubility
- alcohol: freely soluble ;H2O: 6.32 mg/mL at 25 °C
- 2.6 Stability
- Stable. Incompatible with strong bases, strong oxidizing agents.
- 2.7 StorageTemp
- Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
- 3.1 General Description
- Needles or chunky light peach powder. Has an odor of vanilla beans.
- 3.2 Purification Methods
- Crystallise the ether from diethyl ether, pet ether, CCl4 or toluene. [Beilstein 8 IV 1765.] Veratraldehyde Preparation Products And Raw materials Preparation Products
4. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Hazard Codes
- Xn
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R22;R36/37/38
- 4.1 Safety Statements
- S22
- 4.1 Packing Group
- I; II; III
- 4.1 Fire Hazard
- Veratraldehyde is probably combustible.
- 4.2 Hazard Declaration
- H302-H315-H319
- 4.2 RIDADR
- NONH for all modes of transport
- 4.2 Caution Statement
- P305 + P351 + P338
- 4.2 WGK Germany
- 3
- 4.2 RTECS
- YX5088000
- 4.2 Safety
-
Hazard Codes: 
Xi
Xn
Risk Statements: 22-38-36/37/38-36/38
R22: Harmful if swallowed
R38: Irritating to skin
R36/37/38: Irritating to eyes, respiratory system and skin
R36/38: Irritating to eyes and skin
Safety Statements: 26-22-24/25-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S22: Do not breathe dust
S24/25: Avoid contact with skin and eyes
S36: Wear suitable protective clothing
WGK Germany: 3
RTECS: YX5088000
F: 9-23
HS Code: 29124900
- 4.3 Sensitive
- Air Sensitive
- 4.4 Specification
-
Product Categories: Pharmaceutical Raw Materials;FINE Chemical & INTERMEDIATES;Aromatic Aldehydes & Derivatives (substituted);Benzaldehyde;Veratraldehyde;aldehyde Flavor
Personal Protection:
Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure.
Fire Fighting:Wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. To extinguish fire, use water fog, dry chemical, carbon dioxide, or regular foam.
- 4.5 Toxicity
- LD50 orally in Rabbit: 2000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
120-14-9Total: 213 Synthesis Route
9. Other Information
- 9.0 Usage
- Veratraldehyde was used in the preparation of 4-chloromethyl-2-(dimethoxyphenyl)-1,3-dioxolane. It was used in the synthesis of (+)-lithospermic acid, having anti-HIV activity. It forms 1:1 inclusion complexes with cyclodextrins. It reacts with 3-acetyl-2,5-dimethythiophene to yield chalcone dye, (2E)-3-(3,4-Dimethoxyphenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
- 9.1 Reactive Group
- Aldehydes
- 9.2 Reactivity Profile
- VERATRALDEHYDE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992). VERATRALDEHYDE is an aldehyde. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction).
- 9.3 Fire Hazards
- This compound is probably combustible. (NTP, 1992)
- 9.4 Nonfire Spill Response
- SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should protect this material from exposure to light, and store it in a refrigerator. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
- 9.5 Personal Protective Equipment
- RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
- 9.6 First Aid
- EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
- 9.7 Mesh Entry Terms
- 3,4-dimethoxybenzaldehyde
- 9.8 Manufacturing Info
- Benzaldehyde, 3,4-dimethoxy-: ACTIVE
- 9.9 Use Classification
- Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
10. Computational chemical data
- Molecular Weight: 166.1739g/mol
- Molecular Formula: C9H10O3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 166.062994177
- Monoisotopic Mass: 166.062994177
- Complexity: 147
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 35.5
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAihSgAACCAAkIAAIiAEGiMgNJjKENRqAMSIkwBEKqYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
11. Question & Answer
-
3,4-Dimethoxybenzaldehyde, also known as methyl vanillin, methyl vanillin, , having a vanilla (Vanillabeans ) fragrances synthetic perfumes, but also uses more pharmaceutical intermediates. It is not only important intermediates dopa synthetic drugs, such as levodopa L-D0PA, but it can be synthesiz...
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13. Realated Product Infomation
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1YR
