Basic information
- CAS
1117-41-5- Standard SMILES
CC(=O)C(C)=CC=C(C)CCC=C(C)C- InChIKey
PRMAVUPVLGOONQ-UHFFFAOYSA-N- Molecular formula
- C14H22O
- Average molar mass
- 206.32 g/mol
- Monoisotopic mass
- 206.16706532
Names & identifiers
- Preferred name
- 3,6,10-Trimethylundeca-3,5,9-trien-2-one
- IUPAC
- 3,6,10-trimethylundeca-3,5,9-trien-2-one
- English name
- Methylisopseudoionone
- Molecular formula
- C14H22O
- Molecular weight
- 206.32
Names & synonyms
3,6,10-Trimethylundeca-3,5,9-trien-2-oneIsomethylpseudoiononeDTXSID0051576RefChem:487123DTXCID4030128214-245-813746-34-4SCHEMBL2965141PRMAVUPVLGOONQ-UHFFFAOYSA-NAKOS028108474NS000444243-Methylpseudoionone
Show more names
Methylisopseudoionone3,6,10-TRIMETHYL-3,5,9-UNDECATRIEN-2-ONE2,6,9-Trimethyl-2,6,8-undecatriene-10-one3,5,9-Undecatrien-2-one, 3,6,10-trimethyl-(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one
Database identifiers
- CAS
1117-41-5- PubChem CID
- 101976
- DTXSID
DTXSID0051576- EC Number
- 214-245-8
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Boiling point
- 285.19 °C · 285.19°C (rough estimate)
- Density
- 0.9438 · 0.9438 (rough estimate)
- refractive index
- 1.5162 · 1.5162 (estimate)
- storage temp.
- Amber Vial, Refrigerator
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless to Pale Yellow
- Stability
- Light Sensitive
- LogP
- 4.246 · 4.246 (est)
- EWG's Food Scores
- 1 · 1-3
- EPA Substance Registry System
- 3 · 3,5,9-Undecatrien-2-one, 3,6,10-trimethyl- (1117-41-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 364 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesMethylisopseudoionone, is the derivative of Ionone (I731275), which is a aroma compound found in essential oils such as rose oil, and thus can be used in the perfumery industry.
Upstream & downstream products
Upstream raw materials
Suppliers14 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东顺奥化学试剂有限公司19928586137 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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