2-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanol
Basic information
- CAS
130336-40-2- Standard SMILES
CC(C)(C)c1ccc(OC2CCCCC2O)cc1- InChIKey
FTIXUILRMBSXNS-UHFFFAOYSA-N- Molecular formula
- C16H24O2
- Average molar mass
- 248.36 g/mol
- Monoisotopic mass
- 248.17763
Names & identifiers
- Preferred name
- 2-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanol
- IUPAC
- 2-(4-tert-butylphenoxy)cyclohexan-1-ol
Names & synonyms
1942-71-8RefChem:4561712-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanoltBPC2-(4-tert-Butylphenoxy)cyclohexan-1-ol2-(4-tert-butylphenoxy)cyclohexanol2-(4-(tert-Butyl)phenoxy)cyclohexanol169265-76-3DTXSID3051834CYCLOHEXANOL-2-(4-TERT-BUTYL-PHENOXY)130336-40-2CHEMBL3559801
Show more names
tert-butylphenoxycyclohexanolorb1692815DTXCID8030390SCHEMBL10601507GTPL12607FTIXUILRMBSXNS-UHFFFAOYSA-NBAA94271Cyclohexanol, 2-(4-(1,1-dimethylethyl)phenoxy)-, trans-(+-)-
Database identifiers
- CAS
130336-40-2、1942-71-8- PubChem CID
- 16033
- DTXSID
DTXSID3051834- ChEMBL
CHEMBL3559801- EC Number
- 217-732-3
- Nikkaji
- J199.756D
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 248
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Aromatic Compounds
PesticidesPesticide degradation product
Physical DescriptionLight to dark amber crystalline solid; [MSDSonline]
Collision Cross Section179.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3051834]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
2-(4-tert-butylphenoxy)-cyclohexanol
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclohexanol, 2-[4-(1,1-dimethylethyl)phenoxy]-: ACTIVE
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Compound notes
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