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Synthetic aroma chemicals

(+)-Nootkatone

Also known as Nootkatone, (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one, 1(10),11-Eremophiladien-2-one

CAS 4674-50-4Formula C15H22OMolar mass 218.34 g/molEC 225-124-4
GHS signal word: Warning. Pictograms: Harmful or irritant 33 suppliers listed
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(+)-Nootkatone chemical structure, C15H22O, CAS 4674-50-4
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Crystals from light petroleum, commercial product is a colorless to yellowish liquid
Melting point
36 to 37
Boiling point
125 °C
Density
0.9963 at 25 °C
Flash point
100 °C
HS code
291429
Category
Synthetic aroma chemicals
Illustrative photo, colourless crystals beside an amber glass bottle on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is (+)-Nootkatone?

Plain description, key identifiers and synonyms

(+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a fragrance, an insect repellent and a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound and an enone.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CAS number
4674-50-4 CAS number cross-checkedOther or deprecated CAS: 28834-25-5
EC numbers
225-124-4, 942-649-0
Molecular formula
C15H22O
UNII
3K3OKV2A5A, IZ2Y119N4J
MDL number
MFCD00036591, MFCD04974578
INCI name
NOOTKATONE
InChIKey
WTOYNNBCKUYIKC-JMSVASOKSA-N
InChI
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
Canonical SMILES
C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1
Isomeric SMILES
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C

Synonyms

  • Nootkatone
  • (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
  • 1(10),11-Eremophiladien-2-one
  • 4Betah,5alpha-eremophila-1(10),11-dien-2-one
  • 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-
  • 4betaH,5alpha-Eremorphila-1(10)11-dien-2-one
  • 4,4a,5,6,7,8-Hexahydro-6-isopropenyl-4,4a-dimethyl-2(3H)-naphthalenone
  • 4a,5-Dimethyl-1,2,3,4,4a,5,6,7-octahydro-7-keto-3-isopropenylnaphthalene
  • 4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone, (4R-(4alpha,4aalpha,6beta))-
  • 4,4a,5,6,7,8-Hexahydro-6-iso-propenyl-4,4a-dimethyl-2(3H)-naphthalenone
  • Nootkanone
  • (+/-)-Nootkatone
  • (4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
  • Nootkatone, (+/-)-
  • nootkaton
  • Nootkatone (+/-)-form
  • 7betaH-Eremophila-1(10),11-dien-2-one -
  • Nootkatone, >=98%, FG
  • (4RS,4Asr,6RS)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone
  • 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-rel
  • 5,6-Dimethyl-8-isopropenylbicyclo(4.4.0)dec-1-en-3-one
  • (+)-Nootkatone, technical, >=85% (GC)
  • 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4R-(4alpha,4aalpha,6beta)]-
  • Nootkatone, (+)-
  • Nootkatone (natural)
Show all 34 synonyms
  • (4R,4aS,6R)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone, Nootkanone
  • 2(3H)-naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4r-(4alpha,4a.alpha.,6.beta.))-
  • Nootkatone Impurity 1
  • (+)-Nootkatone, crystalline
  • (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one
  • (+)-5,6-dimethyl-8-isopropenylbic
  • (+)-Nootkatone, analytical standard
  • (+)-Nootkatone, >=99.0% (GC)
  • (4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

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

Appearance
Crystals from light petroleum, commercial product is a colorless to yellowish liquidexp.
Odour
Grapefruit odorexp.
Taste
Grapefruit tasteexp.
Melting point
36 to 37exp.
Boiling point
125 °Cexp.
Density
0.9963 at 25 °Cexp.
Flash point
100 °Cexp.
Solubility
Practically insoluble in waterexp.

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
218.34 g/molcalc.
Exact mass
218.1671 Dacalc.
LogP (octanol/water)
3.9calc.
Topological polar surface area
17.07 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
1calc.
Heavy atoms
16calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.67calc.
Formal charge
0calc.
Stereocentres
3calc.
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=C1C=C2CCCCC2CC1

O=C1C=C2CCCCC2CC1

2 rings, 11 atoms, the 4,4a,5,6,7,8-Hexahydro-2(3H)-naphthalenone ring system.

89 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H317May cause an allergic skin reaction.
  • H319Causes serious eye irritation.
Precautionary statements (13)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • 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

(+)-Nootkatone suppliers

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Where suppliers are based

33 suppliers in 8 countries

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(+)-Nootkatone price

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Uses and applications

What the substance is used for, by industry and function

In beverages to impart grapefruit flavor, in fragrance compositions with other citrus oils.

Potential bio-based pesticide to kill ants, termites, mosquitoes, cockroaches, and ticks, including Ixodes scapularis (blacklegged tick), whose bite can transmit bacteria that cause Lyme disease in humans and other animals.

Reported uses (ppm):

Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#8268].

Cosmetic ingredient, INCI name NOOTKATONE(perfuming, fragrance)

Roles

  • eukaryotic metabolite
  • fragrance
  • insect repellent
  • insecticide
  • metabolite
  • pesticide
  • plant metabolite

Functional uses

  • Flavouring and nutrient
  • Fragrance

Cosmetic functions

  • Fragrance
  • Perfuming

How it is made

By oxidation of valencene (a sesquiterpene) with tertiary butyl chromate.

Nootkatone can be prepared by oxidation of valencene, a sesquiterpene hydrocarbon isolated from orange oils.

Nootkatone is prepared by oxidation of either valencene or nootkatene ... Valencene has been isolated from orange juice and orange peel oil and is also found in lemon and grapefruit oils. However, the level of valencene in these oils is low. Nootkatene is readily obtainable from the wood of Chamaecyparis nootkatensis by steam distillation and can be converted to nootkatone by hydrochlorination and subsequent oxidation with Jones' reagent.

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • EU cosmetic ingredient inventory

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code (+)-Nootkatone is traded under.

HS 2914.29Indicative HS code

Cyclanic, cyclenic or cycloterpenic ketones without other oxygen function, other

World exports in 2024
$1B
+6.6% vs 2023, imports $980M
2019 to 2024
Top exporters
  1. China32.5%
  2. India * partner reported12.9%
  3. Germany12.3%
Top importers
  1. United States15.7%
  2. Japan8.7%
  3. Germany8.7%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about (+)-Nootkatone, based on the data on this page

What is (+)-Nootkatone?

(+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a fragrance, an insect repellent and a plant metabolite.

What is the CAS number of (+)-Nootkatone?

The CAS registry number of (+)-Nootkatone is 4674-50-4. Other or deprecated CAS numbers: 28834-25-5.

What is the molecular formula and weight of (+)-Nootkatone?

The molecular formula of (+)-Nootkatone is C15H22O and its molar mass is 218.34 g/mol.

What is (+)-Nootkatone used for?

In beverages to impart grapefruit flavor, in fragrance compositions with other citrus oils. Potential bio-based pesticide to kill ants, termites, mosquitoes, cockroaches, and ticks, including Ixodes scapularis (blacklegged tick), whose bite can transmit bacteria that cause Lyme disease in humans and other animals.

Is (+)-Nootkatone hazardous?

(+)-Nootkatone carries the GHS signal word "Warning". Main hazards: causes skin irritation, may cause an allergic skin reaction, causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of (+)-Nootkatone?

(+)-Nootkatone is usually classified under HS code 291429 (Cyclanic, cyclenic or cycloterpenic ketones without other oxygen function, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy (+)-Nootkatone?

CompoundList lists 33 suppliers of (+)-Nootkatone in China, United States, India, Italy and 4 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy (+)-Nootkatone in India?

2 suppliers in India list (+)-Nootkatone on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of (+)-Nootkatone?

Suppliers quote (+)-Nootkatone 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 (+)-Nootkatone

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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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