3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate
Basic information
- CAS
52210-18-1- Standard SMILES
CC(=O)OC(C)C=CC1C(C)=CCCC1(C)C- InChIKey
WHHAWKIPTSGTNC-UHFFFAOYSA-N- Molecular formula
- C15H24O2
- Average molar mass
- 236.35 g/mol
- Monoisotopic mass
- 236.17763
Names & identifiers
- Preferred name
- 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate
- IUPAC
- 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate
- English name
- ALPHA-IONYL ACETATE
- Molecular formula
- C15H24O2
- Molecular weight
- 236.35
Names & synonyms
alpha-Ionyl acetate52210-18-1EINECS 257-738-3BRN 3134520AI3-360724-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol acetateDTXSID608859913-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate3-06-00-00402 (Beilstein Handbook Reference)RefChem:93279DTXCID0010253423-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate
Show more names
3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)propen-1-ylacetat4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-oacetate4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-olacetate3-Buten-2-ol,4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-,acetate
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)propen-1-yl acetateSCHEMBL30883188WHHAWKIPTSGTNC-UHFFFAOYSA-N
Database identifiers
- CAS
52210-18-1- PubChem CID
- 103607
- DTXSID
DTXSID60885991- EC Number
- 257-738-3
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Boiling point
- 318.82 °C · 318.82°C (rough estimate)
- Density
- 1.0221 · 1.0221 (rough estimate)
- refractive index
- 1.47 · 1.4700 (estimate)
- Odor
- 100 % · at 100.00 %. sweet woody floral violet berry
- Odor Type
- floral
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 5.405 · 5.405 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate (52210-18-1)
- TSCA
- TSCA listed
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
This chemical does not meet GHS hazard criteria for 100% (114 of 114) of all reports.
Not Classified
Aggregated GHS information provided per 114 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate: ACTIVE
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Compound notes
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