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Insecticides and acaricides

alpha, beta-Thujone

Also known as alpha,beta-Thujone, (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, (1S,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

CAS 76231-76-0Formula C10H16OMolar mass 152.24 g/molEC 629-556-8
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Harmful or irritant, Serious health hazard
Get quotes Safety data
alpha, beta-Thujone chemical structure, C10H16O, CAS 76231-76-0
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Colorless or almost colorless liquid
Boiling point
203 °C
Density
0.915-0.919 at 20 °C/20 °C
Solubility
Practically insoluble in water
HS code
291429
Category
Insecticides and acaricides
Illustrative photo, clear colourless liquid in a glass reagent bottle on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is alpha, beta-Thujone?

Plain description, key identifiers and synonyms

alpha, beta-Thujone is a chemical substance with the molecular formula C10H16O and a molar mass of 152.24 g/mol. Its CAS registry number is 76231-76-0. The IUPAC name is (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CAS number
76231-76-0 CAS number cross-checked
EC number
629-556-8
Molecular formula
C10H16O
UNII
86HK1QRJ4K
InChIKey
USMNOWBWPHYOEA-VWHDNNRLSA-N
InChI
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7?,8-,10+/m1/s1
Canonical SMILES
CC1C(=O)CC2(C(C)C)CC12
Isomeric SMILES
CC1[C@H]2C[C@]2(CC1=O)C(C)C

Synonyms

  • alpha,beta-Thujone
  • (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
  • (1S,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
  • cent,|?-Thujone
  • (1S,5R)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one
  • (1S,5R)-4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-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
Colorless or almost colorless liquidexp.
Boiling point
203 °Cexp.
Density
0.915-0.919 at 20 °C/20 °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
152.24 g/molcalc.
Exact mass
152.1201 Dacalc.
LogP (octanol/water)
2.26calc.
Topological polar surface area
17.07 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
1calc.
Heavy atoms
11calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.9calc.
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=C1CC2CC2C1

O=C1CC2CC2C1

2 rings, 7 atoms, the Bicyclo[3.1.0]hexan-3-one ring system.

36 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H301Toxic if swallowed.
  • H311Toxic in contact with skin.
  • H315Causes skin irritation.
  • H317May cause an allergic skin reaction.
  • H319Causes serious eye irritation.
  • H331Toxic if inhaled.
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled.
  • H335May cause respiratory irritation.
Precautionary statements (29)
  • P233Keep container tightly closed.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P316Get emergency medical help immediately.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • 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.
  • P342 + P316If experiencing respiratory symptoms: Get emergency medical help immediately.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403Store in a well-ventilated place.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • 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

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Uses and applications

What the substance is used for, by industry and function

Traditional medicine.

Mosquitoes are important vectors of diseases to humans and domestic animals. Chemical control of vectors remains a main resource for the prevention and control of vector-borne diseases. Due to the development of insecticide resistance and risks to human health and the environment of synthetic compounds, the search for alternative pesticides is encouraged. This work assessed the insecticidal activity of essential oils (EOs) from Lippia turbinata and L. polystachya from Argentina on Culex quinquefasciatus mosquitoes. EOs were extracted by hydro-distillation and analyzed with gas-liquid chromatography and mass spectrometry. The insecticidal activity against mosquito larvae, pupae, and adults were evaluated according to World Health Organization protocols. Concentrations ranking from 10 to 160 ppm were assessed at 1, 2, 3, and 24 hr posttreatment.

Read more

The composition of the EO of L. polystachya and L. turbinata were qualitatively similar, with alpha-thujone and carvone as main constituent, differences were mostly due to the proportion of each component. beta-Caryophyllene was also an important constituent of the EO of L. turbinata. Both EO were larvicidal at concentrations of 80 ppm or higher, but only L. turbinata was adulticidal. No pupal mortality was detected. The potential of these EOs for vector control is discussed.

Solvent (Thujone).

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 alpha, beta-Thujone 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 alpha, beta-Thujone is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about alpha, beta-Thujone, based on the data on this page

What is alpha, beta-Thujone?

alpha, beta-Thujone is a chemical substance with the molecular formula C10H16O and a molar mass of 152.24 g/mol. Its CAS registry number is 76231-76-0. The IUPAC name is (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one.

What is the CAS number of alpha, beta-Thujone?

The CAS registry number of alpha, beta-Thujone is 76231-76-0.

What is the molecular formula and weight of alpha, beta-Thujone?

The molecular formula of alpha, beta-Thujone is C10H16O and its molar mass is 152.24 g/mol.

What is alpha, beta-Thujone used for?

Traditional medicine. Mosquitoes are important vectors of diseases to humans and domestic animals. Chemical control of vectors remains a main resource for the prevention and control of vector-borne diseases.

Is alpha, beta-Thujone hazardous?

alpha, beta-Thujone carries the GHS signal word "Danger". Main hazards: toxic if swallowed, toxic in contact with skin, causes skin irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of alpha, beta-Thujone?

alpha, beta-Thujone 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 alpha, beta-Thujone?

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What is the price of alpha, beta-Thujone?

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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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