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Thujone a+b mixture 70%

CAT: 0286-T12415-02Size: 25 mLDry Ice: NoHazardous: Yes
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CAT#:0286-T12415-02Size:25 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1125-12-8
Synonyms
(-) -1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
UN Code
UN2810
Pictogram
06 - Acute Toxicity; 08 - Health Hazard
UDF Signal Word
Danger
MDL Number
MFCD00135597
Hazard Statement
H301 Toxic if swallowed; H311 Toxic in contact with skin; H315 Causes skin irritation; H317 May cause an allergic skin reaction; H319 Causes serious eye irritation; H331 Toxic if inhaled; H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled; H335 May cause respiratory irritation.
DOT Name
Toxic Liquids, Organic, N.O.S.
DOT Classification
Class 6.1
Packaging Group
PGIII
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P264 Wash skin thoroughly after handling; P270 Do not eat, drink, or smoke when using this product; P271 Use only outdoors or in a well-ventilated area; P280 Wear protective gloves/protective clothing/eye protection/face protection; P285 In case of inadequate ventilation wear respiratory protection; P301+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P333+P313 IF SKIN irritation or rash occurs: Get medical advice/attention; P342+P311 IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.

Chemical Information

3-Thujanone

Thujone is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a cyclic terpene ketone and a thujane monoterpenoid.

CAS Number1125-12-8
PubChem CID11027
IUPAC Name4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Molecular FormulaC10H16O
Molecular Weight152.23
XLogP2.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity207
SMILES
CC1C2CC2(CC1=O)C(C)C
InChI
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
InChIKey
USMNOWBWPHYOEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Thujanone
CAS: 1125-12-8
CID: 11027
Formula: C10H16O
MW: 152.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.23
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass152.120115130
Monoisotopic Mass152.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TN8494-01Thujone (α- and β- Mixture)
OR1078286-01Thujone (alpha- and beta- mixture)
AR-T04995-01Thujone-d6 (Mixture of Two Enantiomers, d6 Major)
BA2090-100α-Thujone
T80716-01α, β-Thujone
MBS5759014Thujone
sc-252342A(-) -α-Thujone
BUP11309-01A-Thujone
TBZ2427Alpha-Thujone
CS-O-58200Cis-Thujone

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