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Emollients

Protovanol

Also known as Vanilla tincture, Vanilla bean oil, Vanilla flavor

CAS 8047-24-3Formula C111H94Cl3F3N18O12Molar mass 2,035.44 g/molEC 232-463-1
GHS signal word: Danger. Pictograms: Explosive, Flammable, Harmful or irritant
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Protovanol chemical structure, C111H94Cl3F3N18O12, CAS 8047-24-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
8047-24-3
Formula
C111H94Cl3F3N18O12
Molar mass
2,035.44 g/mol
EC number
232-463-1
HS code
293349
Category
Emollients

What is Protovanol?

Plain description, key identifiers and synonyms

Protovanol is a chemical substance with the molecular formula C111H94Cl3F3N18O12 and a molar mass of 2,035.44 g/mol. Its CAS registry number is 8047-24-3. The IUPAC name is 4-[2-[5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid, 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4,4-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one, 4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1-[2-(4-methylphenyl)acetyl]-1,3-dihydroisoquinolin-5-yl]-N-methylbenzamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[2-[5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid, 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4,4-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one, 4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1-[2-(4-methylphenyl)acetyl]-1,3-dihydroisoquinolin-5-yl]-N-methylbenzamide
CAS number
8047-24-3 CAS number cross-checked
EC number
232-463-1
Molecular formula
C111H94Cl3F3N18O12
INCI name
VANILLA PLANIFOLIA FLOWER EXTRACT, VANILLA PLANIFOLIA FRUIT, VANILLA PLANIFOLIA FRUIT EXTRACT, VANILLA PLANIFOLIA FRUIT OIL
InChIKey
MCRGBNHNSZXHEN-UHFFFAOYSA-N
InChI
InChI=1S/C38H34ClFN6O3.C37H30ClFN6O5.C36H30ClFN6O4/c1-23-8-10-24(11-9-23)20-32(47)36-29-7-5-6-27(25-12-14-26(15-13-25)37(49)41-4)34(29)38(2,3)21-45(36)33(48)19-16-28-31(46-22-42-43-44-46)18-17-30(39)35(28)40;1-37(2)19-44(31(47)17-14-26-29(45-20-41-42-43-45)16-15-28(38)33(26)39)34(30(46)18-21-6-8-24(9-7-21)36(49)50)27-5-3-4-25(32(27)37)22-10-12-23(13-11-22)35(40)48;1-22-7-9-23(10-8-22)19-31(45)35-28-6-4-5-26(24-11-13-25(14-12-24)44(47)48)33(28)36(2,3)20-42(35)32(46)18-15-27-30(43-21-39-40-41-43)17-16-29(37)34(27)38/h5-19,22,36H,20-21H2,1-4H3,(H,41,49);3-17,20,34H,18-19H2,1-2H3,(H2,40,48)(H,49,50);4-18,21,35H,19-20H2,1-3H3
SMILES (canonical and isomeric)
CC1=CC=C(C=C1)CC(=O)C2C3=CC=CC(=C3C(CN2C(=O)C=CC4=C(C=CC(=C4F)Cl)N5C=NN=N5)(C)C)C6=CC=C(C=C6)C(=O)NC.CC1=CC=C(C=C1)CC(=O)C2C3=CC=CC(=C3C(CN2C(=O)C=CC4=C(C=CC(=C4F)Cl)N5C=NN=N5)(C)C)C6=CC=C(C=C6)[N+](=O)[O-].CC1(CN(C(C2=CC=CC(=C21)C3=CC=C(C=C3)C(=O)N)C(=O)CC4=CC=C(C=C4)C(=O)O)C(=O)C=CC5=C(C=CC(=C5F)Cl)N6C=NN=N6)C

Synonyms

  • Vanilla tincture
  • Vanilla bean oil
  • Vanilla flavor
  • Vanilla resinoid
  • Vanilla Absolute
  • Vanilla, absolute
  • Vanilla, tincture
  • Vanilla bean oleoresin
  • Vanilla extract, ten-fold
  • Vanilla extract (Vanilla fragrans)
  • Vanilla oleoresin (Vanilla fragrans)

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
2,035.44 g/molcalc.
Exact mass
2,032.6316 Dacalc.
LogP (octanol/water)
19.11calc.
Topological polar surface area
395.6 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
20calc.
Rotatable bonds
25calc.
Heavy atoms
147calc.
Rings
18calc.
Aromatic rings
15calc.
Fraction sp3 carbons
0.19calc.
Formal charge
0calc.
Stereocentres
3calc.
Components
3calc.
Lipinski rule of five
Fails (3 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(Cc1ccccc1)C1c2cccc(-c3ccccc3)c2CCN1C(=O)C=Cc1ccccc1-n1cnnn1

O=C(Cc1ccccc1)C1c2cccc(-c3ccccc3)c2CCN1C(=O)C=Cc1ccccc1-n1cnnn1

6 rings, 40 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS01: Explosive
Explosive
GHS02: Flammable
Flammable
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H202Explosive, severe projection hazard.
  • H224Extremely flammable liquid and vapour.
  • H226Flammable liquid and vapour.
  • H317May cause an allergic skin reaction.
  • H412Harmful to aquatic life with long lasting effects.
Precautionary statements (24)
  • P210Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
  • P230Keep wetted with water or another suitable desensitiser.
  • P233Keep container tightly closed.
  • P240Ground and bond container and receiving equipment.
  • P241Use explosion-proof electrical, ventilating and lighting equipment.
  • P242Use non-sparking tools.
  • P243Take action to prevent static discharges.
  • P250Do not subject to grinding, shock or friction.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P303 + P361 + P353If on skin (or hair): Take off immediately all contaminated clothing. Rinse skin with water or shower.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P370 + P378In case of fire: Use appropriate media to extinguish.
  • P370 + P380In case of fire: Evacuate area.
  • P372Explosion risk.
  • P373Do not fight fire when fire reaches explosives.
  • P401Store in accordance with local regulations.
  • P403 + P235Store in a well-ventilated place. Keep cool.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

Protovanol suppliers

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Protovanol 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

Cosmetic ingredient, INCI name VANILLA PLANIFOLIA TINCTURE(perfuming)

Functional uses

  • Abrasive
  • Antioxidant
  • Deodorizer
  • Dye
  • Flavouring and nutrient
  • Fragrance
  • Humectant
  • Softener and conditioner

Cosmetic functions

  • Abrasive
  • Antioxidant
  • Fragrance
  • Perfuming
  • Skin conditioning
  • Skin conditioning - emollient
  • Skin protecting
  • Smoothing

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • EU cosmetic ingredient inventory

HS code and trade data

Customs classification and reported world trade statistics

Global trade

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

HS 2933.49Indicative HS code

Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…

World exports in 2024
$939M
−14.6% vs 2023, imports $1.48B
2019 to 2024
Top exporters
  1. China30.1%
  2. India * partner reported16.7%
  3. Switzerland * partner reported14.1%
Top importers
  1. United Kingdom19.2%
  2. Germany16.0%
  3. Romania8.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Protovanol, based on the data on this page

What is Protovanol?

Protovanol is a chemical substance with the molecular formula C111H94Cl3F3N18O12 and a molar mass of 2,035.44 g/mol. Its CAS registry number is 8047-24-3.

What is the CAS number of Protovanol?

The CAS registry number of Protovanol is 8047-24-3.

What is the molecular formula and weight of Protovanol?

The molecular formula of Protovanol is C111H94Cl3F3N18O12 and its molar mass is 2,035.44 g/mol.

What is Protovanol used for?

Known uses and roles of Protovanol include emollients in cosmetics and personal care, antioxidants in cosmetics and personal care, skin conditioning agents in cosmetics and personal care, fragrance ingredients in cosmetics and personal care, fragrance ingredients in flavors and fragrances and 13 more.

Is Protovanol hazardous?

Protovanol carries the GHS signal word "Danger". Main hazards: explosive, severe projection hazard, extremely flammable liquid and vapour, flammable liquid and vapour. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Protovanol?

Protovanol is usually classified under HS code 293349 (Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Protovanol?

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What is the price of Protovanol?

Suppliers quote Protovanol 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 Protovanol

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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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