Cyclohexanepropanol, .alpha.,.alpha.-dimethyl- (CED0180687)

Record Information

Version

1.0

Creation Date

2016-05-19 04:46:52 UTC

Update Date

2026-08-18 13:39:31 UTC

Accession Number

CHEM015254

Identification

Common Name

Cyclohexanepropanol, .alpha.,.alpha.-dimethyl-

Class

Small Molecule

Description

Cyclohexanepropanol,.alpha.,.alpha.-dimethyl- is an organic compound with the formula C11H22O and an average molecular weight of 170.30 g/mol. Cyclohexanepropanol,.alpha.,.alpha.-dimethyl- belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. Industrially, the compound is used as a fragrance. It has been recorded in drinking water and water supply sources, with oral exposure as a recorded route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₁H₂₂O

Average Molecular Mass

170.296 g/mol

Monoisotopic Mass

170.167 g/mol

CAS Registry Number

83926-73-2

IUPAC Name

4-cyclohexyl-2-methylbutan-2-ol

Traditional Name

4-cyclohexyl-2-methylbutan-2-ol

SMILES

CC(C)(O)CCC1CCCCC1

InChI Identifier

InChI=1S/C11H22O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3

InChI Key

KZZASWGRLOTITL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	18.44	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.34 m³·mol⁻¹	ChemAxon
Polarizability	21.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-6ec00d37b4c7c7514522	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w91-9800000000-4d796c04901335c13e56	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9200000000-e01e7cce2b538846c068	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-bce9e45c42cd9fc9e009	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-0900000000-b66e358b01e7349aba15	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-8900000000-a8c0c78da46eb0523cfd	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3228.0	Log mg/kg	[1800:5700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH4	P08319	Humans	Predicted (SEA)	0.856341
Click to view 3D structure	Bile salt-activated lipase	P19835	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	557.167
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	766.581
Click to view 3D structure	Camphor 5-monooxygenase	P00183	Pseudomonas putida	Predicted (SEA)	6.85073
Click to view 3D structure	Low-density lipoprotein receptor	P01130	Humans	Predicted (SEA)	75.2802
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	1951.06
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	2027.66
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	1318.61
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1771.38
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	2569.73
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	2657.85
Click to view 3D structure	5-hydroxytryptamine receptor 4	Q13639	Humans	Predicted (SEA)	959.725
Click to view 3D structure	Vitamin D3 receptor	A3RGC1	Sus scrofa	Predicted (SEA)	9.6533
Click to view 3D structure	Vitamin D-binding protein	P02774	Humans	Predicted (SEA)	9.6533
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	3117.71
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	2963.95
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	2564.9
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3683.05
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	3265.46
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	3819.28
Click to view 3D structure	Alpha-crystallin A chain	P02489	Humans	Predicted (SEA)	4.82665
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	3491.62
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	3279.4
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	5155.95