4-(1,1-Dimethylethyl)cyclohexyl acrylate
Basic information
- CAS
84100-23-2- Standard SMILES
C=CC(=O)OC1CCC(C(C)(C)C)CC1- InChIKey
LAIJAUHBAWLPCO-UHFFFAOYSA-N- Molecular formula
- C13H22O2
- Average molar mass
- 210.31 g/mol
- Monoisotopic mass
- 210.16197994
Names & identifiers
- Preferred name
- 4-(1,1-Dimethylethyl)cyclohexyl acrylate
- IUPAC
- (4-tert-butylcyclohexyl) prop-2-enoate
- English name
- 4-tert-Butylcyclohexyl acrylate
- Molecular formula
- C13H22O2
- Molecular weight
- 210.31
Names & synonyms
4-tert-Butylcyclohexyl acrylateEINECS 282-104-82-Propenoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester4-(1,1-Dimethylethyl)cyclohexyl acrylateRefChem:510089282-104-884100-23-2(4-tert-butylcyclohexyl) prop-2-enoate4-(tert-Butyl)cyclohexyl acrylate4-TERT-BUTYLCYCLOHEXYL PROP-2-ENOATEMFCD00590678171730-39-5
Show more names
TBCHA4-t-Butylcyclohexylacrate4-t-ButylcyclohexylacrylateTBCHA4-t-Butylcyclohexylacrylate4-tert-Butylcyclohexyl acrylate 90%4-tert-Butylcyclohexyl Acrylate (TBCHA)
4-tert-butylcyclohexylacrylatSCHEMBL1818354-(tert-Butyl)cyclohexylacrylateLAIJAUHBAWLPCO-UHFFFAOYSA-NDTXSID0010043784-tert-Butylcyclohexyl acrylate, 90%AKOS0252434244-tert-Butylcyclohexyl Acrylate, 92%
Database identifiers
- CAS
84100-23-2- PubChem CID
- 688322
- DTXSID
DTXSID001004378- EC Number
- 282-104-8
- Nikkaji
- J297.503C
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 259.2 · 259.2±9.0 °C(Predicted)
- Density
- 1.108 g/mL · 1.108 g/mL at 25 °C(lit.)
- vapor pressure
- 6 hPa · 6hPa at 20℃
- refractive index
- 20 · n20/D 1.464(lit.)
- Flash point
- 102 °C · 102 °C
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Water Solubility
- 5 mg/L · 5mg/L at 20℃
- InChI
- InChI=1S/C13H22O2/c1-5-12(14)15-11-8-6-10(7-9-11)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3
- InChIKey
- LAIJAUHBAWLPCO-UHFFFAOYSA-N
- SMILES
- C(OC1CCC(C(C)(C)C)CC1)(=O)C=C
- LogP
- 5.6 at · 5.6 at 23℃
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 (95.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 220 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Propenoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester
2-Propenoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propenoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 4-(1,1-dimethylethyl)cyclohexyl acrylate (EC: 282-104-8)
2-Propenoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (95.9%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- WGK 3
- tsca
- TSCA listed
- ridadr
- UN 3082 9 / PGIII
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesMonomers
Industry UsesMonomers
General Manufacturing Information
Not Known or Reasonably Ascertainable
2-Propenoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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