Vanillin isobutyrate
- Iupac Name：(4-formyl-2-methoxyphenyl) 2-methylpropanoate
- CAS No.: 20665-85-4
- Molecular Weight：222.24
- Modify Date.: 2022-11-11 00:51
- Introduction: Vanillin isobutyrate has a heavy, sweet, vanillin, nutmeg odor.
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1. Names and Identifiers
- 1.1 Name
- Vanillin isobutyrate
- 1.2 Synonyms
2-methyl-propanoic acid 4-formyl-2-methoxyphenylester 3-Methoxy-4-(2-methylpropanoyloxy)benzaldehyde 4-formyl-2-methoxyphenyl 2-methylpropanoate 4-Formyl-2-methoxyphenyl isobutyrate 4-ISOBUTYRATE-3-METHOXYBENZALDEHYDE EINECS 243-956-6 FEMA 3754 ISOBUTAVAN ISOBUTYL LIGNATE Isobutyric acid 2-methoxy-4-formylphenyl ester ISO-JASMONE PURE MFCD00169858 Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester VANILLIN ISOBUTYRATE, NATURAL VANILLIN ISOBUTYRATE,NATURAL Vanillin-isobutyrat vanillyl isobutyrate
- 1.3 CAS No.
- 20665-85-4
- 1.4 CID
- 539829
- 1.5 EINECS(EC#)
- 243-956-6
- 1.6 Molecular Formula
- C12H14O4 (isomer)
- 1.7 Inchi
- InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
- 1.8 InChkey
- BGKAKRUFBSTALK-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC
- 1.10 Isomers Smiles
- CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC
2. Properties
- 2.1 Density
- 1.133
- 2.1 Melting point
- 27.0 to 31.0 deg-C
- 2.1 Boiling point
- 312.938 °C at 760 mmHg
- 2.1 Refractive index
- 1.524
- 2.1 Flash Point
- 135.471 °C
- 2.1 Precise Quality
- 222.08900
- 2.1 PSA
- 52.60000
- 2.1 logP
- 2.06910
- 2.1 Λmax
- 311nm(1-Butanol)(lit.)
- 2.2 Appearance
- Almost colourless liquid
- 2.3 Chemical Properties
- Vanillin isobutyrate has a heavy, sweet, vanillin, nutmeg odor. Vanillin isobutyrateSupplier
- 2.4 Water Solubility
- insoluble in water; soluble in organic solvents, oils
3. Safety and Handling
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 WGK Germany
- 3
- 3.1 Safety
-
Safety Information of Vanillin isobutyrate (CAS NO.20665-85-4):
WGK Germany: 3
- 3.2 Specification
-
Vanillin isobutyrate (CAS NO.20665-85-4), its Synonyms are 3-Methoxy-4-isobutyrylbenzaldehyde ; 4-Formyl-2-methoxyphenyl 2-methylpropanoate ; 4-Hydroxy-3-methoxybenzaldehyde 2-methylpropionate ; 4-Hydroxy-3-methoxybenzaldehyde isobutyrate ; 4-Hydroxy-m-anisaldehyde 2-methylpropionate ; 4-Hydroxy-m-anisaldehyde isobutyrate ; Isobutyric acid, ester with vanillin ; Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester .
4. 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
6. Other Information
- 6.0 毒性
- GRAS(FEMA)。
- 6.1 Chemical Properties
- Vanillin isobutyrate has a heavy, sweet, vanillin, nutmeg odor.
- 6.2 Biochem/physiol Actions
- Odor at 1.0%
7. Computational chemical data
- Molecular Weight: 222.24g/mol
- Molecular Formula: C12H14O4
- Compound Is Canonicalized: True
- XLogP3-AA: 2.1
- Exact Mass: 222.08920892
- Monoisotopic Mass: 222.08920892
- Complexity: 249
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 52.6
- Heavy Atom Count: 16
- 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSgmAIyDoAABACIAijSiAACCAAkIAAIiAEGiMgNJjKENRqCOyKkwBEKqYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
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9. Realated Product Infomation
-120YR
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