Cyclohexanecarboxaldehyde, 4-(1,1-dimethylethyl)-

HCID 88655

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Basic information

CAS: 20691-52-5
Standard SMILES: CC(C)(C)C1CCC(C=O)CC1
InChIKey: MXGRYXNVQNESIN-UHFFFAOYSA-N
Molecular formula: C11H20O
Average molar mass: 168.28 g/mol
Monoisotopic mass: 168.15141526

Names & identifiers

Preferred name: Cyclohexanecarboxaldehyde, 4-(1,1-dimethylethyl)-
IUPAC: 4-tert-butylcyclohexane-1-carbaldehyde
English name: 4-tert-butylcyclohexanecarbaldehyde
Molecular formula: C11H20O
Molecular weight: 168.28

Names & synonyms

20691-52-5Cyclohexanecarboxaldehyde, 4-(1,1-dimethylethyl)-4-tert-Butyl-cyclohexanecarboxaldehydeEINECS 243-974-4DTXSID7066643RefChem:580516DTXCID30363694-tert-butylcyclohexane-1-carbaldehyde4-tert-Butylcyclohexanecarbaldehyde(1s,4s)-4-(tert-Butyl)cyclohexanecarbaldehyde4-(tert-butyl)cyclohexanecarbaldehyde15763-61-8

Show more names

4-(1,1-Dimethylethyl)cyclohexanecarbaldehyde

1-formyl-4-t-butylcyclohexaneSCHEMBL3188180SCHEMBL3188354SCHEMBL5212274SCHEMBL5846387SCHEMBL17728906MXGRYXNVQNESIN-MGCOHNPYSA-N4-tert-butyl-cyclohexanecarbaldehyde

Database identifiers

CAS: 20691-52-5
PubChem CID: 88655
DTXSID: DTXSID7066643
EC Number: 243-974-4
Nikkaji: J1.653.134K、J1.653.135I、J225.305D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 147

Physicochemical properties

Boiling point: 222.7 · 222.7±9.0 °C(Predicted)
Density: 0.938 · 0.938±0.06 g/cm3(Predicted)
Odor: 10 % · at 10.00 % in dipropylene glycol. floral woody
Odor Type: floral
Cosmetics Ingredients Functions: PERFUMING
LogP: 3.676 · 3.676 (est)
EPA Substance Registry System: 4 · Cyclohexanecarboxaldehyde, 4-(1,1-dimethylethyl)- (20691-52-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

Hazard information

Regulatory InformationCyclohexanecarboxaldehyde, 4-(1,1-dimethylethyl)-: 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.