3D Mol Similar

Vanillin acetate

Iupac Name：(4-formyl-2-methoxyphenyl) acetate

CAS No.: 881-68-5

Molecular Weight：194.186

Modify Date.: 2022-11-29 04:44

Introduction:

Vanillin acetate is easily synthesized from vanillin by treatment with acetic anhydride[1].

Solid|colourless needles of plates with a mild creamy, balsamic, vanilla odour

Vanillin acetate is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillin.

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1. Names and Identifiers

1.1 Name: Vanillin acetate
1.2 Synonyms: (4-methanoyl-2-methoxy-phenyl) ethanoate 3-Methoxy-4-acetoxybenzaldehyde(Vanillinacetat,AcetylVanillin) 4-(Acetyloxy)-3-methoxybenzaldehyde 4-Acetoxy-3-methoxybenzaldehyde 4-Acetoxy-5-methoxybenzaldehyde 4-Acetoxy-m-anisaldehyde 4-Acetoxy-m-anisaldehyde4-Acetoxy-3-methoxybenzaldehyde 4-Formyl-2-methoxyphenol acetate 4-Formyl-2-methoxyphenyl acetate 4-O-Acetylvanillin Acetovanillin Acetylvanillin Benzaldehyde, 4-(acetyloxy)-3-methoxy- NSC 25863 NSC 8499 O-Acetylvanillin Vanillin ace Vanillin acetat Vanillin acetate Vanillin acetate SynonyMs 4-Acetoxy-3-Methoxybenzaldehyde Vanillin, acetate vanillyl acetate

1.3 CAS No.: 881-68-5

1.4 CID: 61229

1.5 EINECS(EC#): 212-920-1

1.6 Molecular Formula: C10H10O4 (isomer)

1.7 Inchi: InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3

1.8 InChkey: PZSJOBKRSVRODF-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(=O)OC1=C(C=C(C=C1)C=O)OC

1.10 Isomers Smiles: CC(=O)OC1=C(C=C(C=C1)C=O)OC

2. Properties

2.1 Density: 1.193

2.1 Melting point: 77-79℃

2.1 Boiling point: 288.5 oC at 760 mmHg

2.1 Refractive index: 1.579

2.1 Flash Point: 124.9 oC

2.1 Precise Quality: 194.05800

2.1 PSA: 52.60000

2.1 logP: 1.43300

2.1 Appearance: Beige Crystalline Powder

2.2 Storage: Air Sensitive. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: Beige crystalline powder

2.4 Color/Form: Beige

2.5 Physical: Solid

2.6 Water Solubility: slightly soluble in water; soluble in organic solvents, oils

3. Use and Manufacturing

3.1 Definition: ChEBI: An acetate ester obtained by the formal condensation of phenolic group of vanillin with acetic acid.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 104 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 65 of 104 companies. For more detailed information, please visit ECHA C&L website

Of the 2 notification(s) provided by 39 of 104 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S22;S24/25

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H315

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

4.1 WGK Germany: 3

4.1 Safety: Safety Information of Vanillin acetate (CAS NO.881-68-5):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37:Wear suitable gloves.
WGK Germany: 3

4.2 Sensitive: Air Sensitive

4.3 Specification: Vanillin acetate (CAS NO.881-68-5), its Synonyms are 4-(Acetyloxy)-3-methoxybenzaldehyde ; 4-Acetoxy-3-methoxybenzaldehyde ; 4-Formyl-2-methoxyphenol acetate ; 4-Formyl-2-methoxyphenyl acetate ; 4-O-Acetylvanillin ; Acetovanillin ; Acetylvanillin ; Benzaldehyde, 4-(acetyloxy)-3-methoxy- ; O-Acetylvanillin .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

7. Synthesis Route

881-68-5Total: 22 Synthesis Route

97-53-0 265 Suppliers

881-68-5 73 Suppliers

Literatures:
Chemische Berichte, , vol. 10, p. 202
Yield: null

93-28-7 64 Suppliers

881-68-5 73 Suppliers

Literatures:
Chemische Berichte, , vol. 9, p. 53,422
Yield: null

90-05-1 332 Suppliers

881-68-5 73 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 96, # 25 p. 7761 - 7764
Yield: null

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8. Precursor and Product

precursor:

97-53-0

75-36-5

90-05-1

69404-94-0

121-33-5

6301-73-1

5447-38-1

1393739-63-3

201230-82-2

54145-18-5

5912-87-8

621-59-0

34749-55-8

7368-78-7

64-19-7

93-28-7

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product :

6291-50-5

498-02-2

6100-60-3

67394-73-4

1135-24-6

1135-23-5

458-35-5

60835-68-9

60632-40-8

82668-20-0

2698-69-3

58305-56-9

52783-83-2

2432-60-2

93755-77-2

40705-22-4

79025-28-8

55171-60-3

6622-95-3

2450-27-3

64142-23-0

5701-87-1

2450-26-2

1835-14-9

55149-84-3

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9. Other Information

9.0 Manufacturing Info: Benzaldehyde, 4-(acetyloxy)-3-methoxy-: ACTIVE

9.1 Use Classification: Flavoring Agents -> JECFA Flavorings Index

10. Computational chemical data

Molecular Weight: 194.186g/mol
Molecular Formula: C₁₀H₁₀O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 194.05790880
Monoisotopic Mass: 194.05790880
Complexity: 214
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 52.6
Heavy Atom Count: 14
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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAijSiAACCAAkIAAIiAEGiMgNJjKENRqCOyKkwBEKqYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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