Basic information
- CAS
546-49-6- Standard SMILES
C=CC(C)(C)C(=O)C=C(C)C- InChIKey
OTYVBQZXUNBRTK-UHFFFAOYSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
isoartemisia ketone has been reported in Artemisia thuscula, Artemisia judaica, and other organisms with data available.
Names & identifiers
- Preferred name
- Artemisia ketone
- IUPAC
- 3,3,6-trimethylhepta-1,5-dien-4-one
- English name
- 3,3,6-TRIMETHYL-1,5-HEPTADIEN-4-ONE
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
Artemisia ketone3,3,6-Trimethylhepta-1,5-dien-4-one546-49-6Isoartemisia ketone0JA03K53PDDTXSID60203030RefChem:791565DTXCID60125521208-903-33,3,6-Trimethyl-1,5-heptadien-4-oneArtemesia ketone1,5-Heptadien-4-one, 3,3,6-trimethyl-
Show more names
Hepta-1,5-dien-4-one, 3,3,6-trimethylartemisiaketone,3,3,6-trimethyl-1,5-heptadien-4-one
3,3,6-trimethyl-hepta-1,5-dien-4-one2,5,5-Trimethyl-2,6-heptadien-4-oneartemisiaketoneUNII-0JA03K53PDArtemesiaArtemisia ketonartemisyl ketoneIsoartemisiaketon
Database identifiers
- CAS
546-49-6- PubChem CID
- 68346
- DTXSID
DTXSID60203030- UNII
- 0JA03K53PD
- EC Number
- 208-903-3
- Nikkaji
- J11.568A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 193
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 183.3 °C · 183.3 °C
- Density
- 0.869 g/mL · 0.869 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.466
- FLAVIS Number
- 7.204 · 07.204 | 3,3,6-Trimethylhepta-1,5-dien-4-one
- Flash point
- 57 °C · 57 °C
- Odor
- 100 % · at 100.00 %. herbal honey mint berry
- Odor Type
- herbal
- LogP
- 2.284 · 2.284 (est)
- FDA UNII
- 0 JA03K53PD · 0JA03K53PD
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Safety Statements
- 23 · 23-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,5-Heptadien-4-one, 3,3,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- F
- 10
- wgk
- 3
- ridadr
- UN 1224 3/PG 3
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 23-24/25
- Hazard statements
- H226
Chemistry & industry
Suppliers8 total
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
BOC Sciences[email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Related reactions
1 records
Compound notes
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