Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-
Basic information
- CAS
68140-48-7- Standard SMILES
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C- InChIKey
IMRYETFJNLKUHK-UHFFFAOYSA-N- Molecular formula
- C18H26O
- Average molar mass
- 258.4 g/mol
- Monoisotopic mass
- 258.19836545
Overview
Traseolide is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as a fragrance and an odorant receptor agonist. It is a member of indanes, a methyl ketone and an aromatic ketone.
Names & identifiers
- Preferred name
- Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-
- IUPAC
- 1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone
- English name
- TRASEOLIDE
- Molecular formula
- C18H26O
- Molecular weight
- 258.4
Names & synonyms
TraesolideEINECS 268-799-0CCRIS 8407HSDB 8418Ethanone, 1-(2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl)-Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-RefChem:592422Ethanone, 1-2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl-68140-48-71-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanoneEthanone,1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-MFCD00169851
Show more names
ATHraseolideTRASEOLIDEATII (Traseolid)ATII (Traseolide)Traesolide (>90%)
1-(3-Isopropyl-1,1,2,6-tetramethyl-2,3-dihydro-1H-inden-5-yl)ethanone1-(2,3-Dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl)ethan-1-oneATIIKetone, 3-isopropyl-1,1,2,6-tetramethyl-5-indanyl methylSCHEMBL154966CHEMBL4547572DTXSID9052393SCHEMBL29403849
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 355
Experimental & physicochemical properties
Collision Cross Section168.93 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
Physicochemical properties
- Boiling point
- 350 · 350.0±31.0 °C(Predicted)
- Density
- 0.933 · 0.933±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil to Thick Oil
- color
- Colourless
- Odor
- 100 % · at 100.00 %. dry sweet amber musk herbal creamy
- Odor Type
- musk
- Henry's Law Constant
- 2.3 · 2.3×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 5.018 · 5.018 (est)
- FDA UNII
- 90 FUN2J · PDA90FUN2J
- NIST Chemistry Reference
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1609 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-
REACH registered substance: 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]ethan-1-one (EC: 268-799-0)
Ethanone, 1-2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Celestolide and related polycyclic musks: Environment tier II assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H400-H410
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P273-P391-P501-P273-P391-P501
- Hazardous Substances Data
- 68140-48-7(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-: ACTIVE
Applications
UsesA component of Musk fragrances.
Additional notes
DefinitionChEBI: An indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant.
Related reactions
2 records
Compound notes
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