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Thujone

Thujone structure

CAS No:
546-80-5
Formula:
C10H16O
Chemical Name:
Thujone
Synonyms:
Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-,(1S,4R,5R)-;3-Thujanone,(1S,4R,5R)-(-)-;Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-,[1S-(1α,4α,5α)]-;(1S,4R,5R)-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one;α-Thujone;Thujone;(-)-Thujone;Thujon;(-)-α-Thujone;NSC 93742;Absinthol;(1S,4R,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one;1310340-03-4;2407704-71-4
Categories:
Cosmetic Ingredient > Perfuming

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Description

Colorless liquid. Insoluble in water; soluble in alcohol. Combustible.

Solid

(-)-alpha-thujone is the (1S,4R,5R)-stereoisomer of alpha-thujone. It is an enantiomer of a (+)-alpha-thujone.

Thujone Basic Attributes

Molecular Weight：

152.23

Exact Mass：

152.23

EC Number：

208-912-2

UNII：

R0SQ9G0DU5

DSSTox ID：

DTXSID3026148

Characteristics

PSA：

17.1

XLogP3：

2.65 (est)

Appearance：

Solid

Density：

0.919 g/cm³ @ Temp: 15 °C

Melting Point：

<25 °C

Boiling Point：

203 °C

Flash Point：

148 °F

Refractive Index：

n20/D 1.450

Water Solubility：

soluble in alcohol and many organic solvents

Storage Conditions：

2-8°C

Vapor Pressure：

0.449 mm Hg at 25 deg C (est)

Toxicity：

LD50 s.c. in mice: 87.5 mg/kg (Rice, Wilson)

Specific rotation：

D20 -19.2°

Collision Cross Section：

141.82 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|140.9 Å² [M+H]+

Safety Information

Transport codes：

UN 2810 6.1/PG 3

wgk germany：

hazard class code：

safety instructions：

23-26-36/37/39-45

RTECS Number：

XO9625000

Marks：

Stability/Shelf Life：

Stable under recommended storage conditions. /Alpha-Thujone/

Precautionary statement(s)：

P264, P270, P301+P310, P301+P312, P321, P330, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (90.62%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 1769 companies from 4 notifications to the ECHA C&L Inventory.

Drug Information

Metabolism/Metabolites：

Alpha-thujone has known human metabolites that include 4-Hydroxy-alpha-thujone and 7-Hydroxy-alpha-thujone.

MeSH Entry Terms：

(+)-thujone

Thujone Use and Manufacturing

Uses

Solvent.

Manufacturing Info：

Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-: ACTIVE

Use Classification：

Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]

Food Additive Classes：

Flavouring Agent -> FLAVOURING_AGENT;

Computed Properties

Molecular Weight:152.23
XLogP3:2.3
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:152.120115130
Monoisotopic Mass:152.120115130
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Complexity:207
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Thujone

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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Thujone

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