(1R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ethanol (CED0075878)

Record Information

Version

1.0

Creation Date

2016-06-03 13:21:23 UTC

Update Date

2026-03-26 19:59:44 UTC

Accession Number

CHEM045496

Identification

Common Name

(1R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ethanol

Class

Small Molecule

Description

(1R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ethanol belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C11H18O and an average molecular weight of 166.26 g/mol. It is utilized industrially as a fragrance. Regarding its presence in the environment, it has been identified in drinking water and water supply sources. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nopol	MeSH

Chemical Formula

C₁₁H₁₈O

Average Molecular Mass

166.264 g/mol

Monoisotopic Mass

166.136 g/mol

CAS Registry Number

35836-73-8

IUPAC Name

2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethan-1-ol

Traditional Name

2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethanol

SMILES

[H][C@@]12C[C@@]([H])(C(CCO)=CC1)C2(C)C

InChI Identifier

InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1

InChI Key

ROKSAUSPJGWCSM-UWVGGRQHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Pinane monoterpenoid
Bicyclic monoterpenoid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.63 g/L	ALOGPS
logP	3.22	ALOGPS
logP	1.81	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	16.99	ChemAxon
pKa (Strongest Basic)	-1.9	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	2	ChemAxon
Refractivity	51.25 m³·mol⁻¹	ChemAxon
Polarizability	20.04 Å³	ChemAxon
Number of Rings	2	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	splash10-00kb-0900000000-a480c783f51406332caa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-369b60f7921f0ac90bb6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053s-9600000000-8709682115d96afeca30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-022731999f470cb6b156	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0900000000-3f69dd6a365b519585cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00s5-2900000000-756712665a00dd72a046	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
2452.0	Log mg/kg	[1400:4400]	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
490		Personal care & cosmetics	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	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	2720.44
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	721.195
Click to view 3D structure	Nuclear hormone receptor isoform A	A0A0K0EQJ4	Strongyloides stercoralis	Predicted (SEA)	16.5819
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	4686.52
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	5697.63
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	5191.3
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7390.46
Click to view 3D structure	Phospholipase A2 alpha	P00623	Crotalus adamanteus	Predicted (SEA)	2.64687
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3370.33
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	6040.79
Click to view 3D structure	Acidic phospholipase A2 2	P15445	Naja naja	Predicted (SEA)	2.41333
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	6895.18
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	2103.64
Click to view 3D structure	FUN14 domain-containing protein 1	Q8IVP5	Humans	Predicted (SEA)	12.4559
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	2130.19
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	1869.63
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	4635.84
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	2141.55
Click to view 3D structure	Phospholipase A2	P00630	Apis mellifera	Predicted (SEA)	11.1324
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	39.7031
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	5797.67
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 2	P17706	Humans	Predicted (SEA)	3187.93
Click to view 3D structure	Maltase-glucoamylase	O43451	Humans	Predicted (SEA)	216.732
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	41.4158
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	1899.6