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Screening compounds

Vanillin vanillate

Also known as Benzoic acid, 4-hydroxy-3-methoxy-, 4-formyl-2-methoxyphenyl ester, 4-Formyl-2-methoxyphenyl 4-hydroxy-3-methoxybenzoate, Vanillin-Vanillat

CAS 100644-89-1Formula C16H14O6Molar mass 302.28 g/mol
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Vanillin vanillate chemical structure, C16H14O6, CAS 100644-89-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
100644-89-1
Formula
C16H14O6
Molar mass
302.28 g/mol
HS code
291899
Category
Screening compounds

What is Vanillin vanillate?

Plain description, key identifiers and synonyms

Vanillin vanillate is a chemical substance with the molecular formula C16H14O6 and a molar mass of 302.28 g/mol. Its CAS registry number is 100644-89-1. The IUPAC name is (4-formyl-2-methoxyphenyl) 4-hydroxy-3-methoxybenzoate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(4-formyl-2-methoxyphenyl) 4-hydroxy-3-methoxybenzoate
CAS number
100644-89-1 CAS number cross-checked
Molecular formula
C16H14O6
UNII
4ECR7902HK
InChIKey
NJJAAEQSAYYXBL-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O6/c1-20-14-8-11(4-5-12(14)18)16(19)22-13-6-3-10(9-17)7-15(13)21-2/h3-9,18H,1-2H3
SMILES (canonical and isomeric)
COC1=C(C=CC(=C1)C=O)OC(=O)C2=CC(=C(C=C2)O)OC

Synonyms

  • Benzoic acid, 4-hydroxy-3-methoxy-, 4-formyl-2-methoxyphenyl ester
  • 4-Formyl-2-methoxyphenyl 4-hydroxy-3-methoxybenzoate
  • Vanillin-Vanillat

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
302.28 g/molcalc.
Exact mass
302.079 Dacalc.
LogP (octanol/water)
2.44calc.
Topological polar surface area
82.06 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
22calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.13calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(Oc1ccccc1)c1ccccc1

O=C(Oc1ccccc1)c1ccccc1

2 rings, 15 atoms, the Phenyl benzoate ring system.

2,426 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Vanillin vanillate suppliers

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Vanillin vanillate price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Vanillin vanillate is traded under.

HS 2918.99Indicative HS code

Carboxylic acids, with additional oxygen function (not alcohol, phenol, aldehyde or ketone)…

World exports in 2024
$1.46B
−1.1% vs 2023, imports $1.54B
2019 to 2024
Top exporters
  1. China40.0%
  2. India * partner reported26.6%
  3. Germany8.0%
Top importers
  1. United States25.6%
  2. Brazil6.7%
  3. Argentina5.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Vanillin vanillate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Vanillin vanillate, based on the data on this page

What is Vanillin vanillate?

Vanillin vanillate is a chemical substance with the molecular formula C16H14O6 and a molar mass of 302.28 g/mol. Its CAS registry number is 100644-89-1. The IUPAC name is (4-formyl-2-methoxyphenyl) 4-hydroxy-3-methoxybenzoate.

What is the CAS number of Vanillin vanillate?

The CAS registry number of Vanillin vanillate is 100644-89-1.

What is the molecular formula and weight of Vanillin vanillate?

The molecular formula of Vanillin vanillate is C16H14O6 and its molar mass is 302.28 g/mol.

What is Vanillin vanillate used for?

Known uses and roles of Vanillin vanillate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Vanillin vanillate hazardous?

No GHS hazard classification for Vanillin vanillate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Vanillin vanillate?

Vanillin vanillate is usually classified under HS code 291899 (Carboxylic acids with additional oxygen function and their anhydrides, halides…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Vanillin vanillate?

Post a free request on CompoundList and suppliers of Vanillin vanillate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Vanillin vanillate?

Suppliers quote Vanillin vanillate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Vanillin vanillate

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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