4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate (CED0186302)

Record Information

Version

1.0

Creation Date

2016-05-19 04:00:30 UTC

Update Date

2026-08-18 18:56:48 UTC

Accession Number

CHEM012706

Identification

Common Name

4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate

Class

Small Molecule

Description

4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate is an organic compound with the formula C12H16O2 and an average molecular weight of 192.26 g/mol. 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. Industrially, this compound is utilized as a fragrance. It has been recorded in two sources: food contact materials, including food, food processing and cookware, and drinking water and water supply. Exposure routes associated with this substance include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Verdyl acetic acid	Generator
Tricyclo[5.2.1.0²,⁶]dec-3-en-8-yl acetic acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Mass

192.258 g/mol

Monoisotopic Mass

192.115 g/mol

CAS Registry Number

5413-60-5

IUPAC Name

tricyclo[5.2.1.0^{2,6}]dec-3-en-8-yl acetate

Traditional Name

tricyclo[5.2.1.0^{2,6}]dec-3-en-8-yl acetate

SMILES

CC(=O)OC1CC2CC1C1CC=CC21

InChI Identifier

InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2-3,8-12H,4-6H2,1H3

InChI Key

RGVQNSFGUOIKFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Norbornane monoterpenoid
Monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.06 g/L	ALOGPS
logP	2.29	ALOGPS
logP	1.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.06 m³·mol⁻¹	ChemAxon
Polarizability	21.12 Å³	ChemAxon
Number of Rings	3	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	splash10-0006-0900000000-958f2ce0ee84283111d8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-1900000000-479351e038596396d255	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9400000000-0d556b56229c27811696	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-0900000000-63d409dcbe49c29dc972	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-2900000000-ee88744a2a6ff8408a62	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-4900000000-16ba65e0cbcc0e2ae94b	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
8907.0	Log mg/kg	[5000:16000]	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
494	Food contact materials	Food, food processing & cookware	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
602	Molluscicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	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	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	178.975
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	761.288
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	197.503
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	175.472
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	624.117
Click to view 3D structure	Heat shock 70 kDa protein 1A	P0DMV8	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	308.049
Click to view 3D structure	Dual specificity protein phosphatase 6	Q64346	Rattus norvegicus	Predicted (SEA)	80.1068
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1638.26
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	2164.83
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	153.052
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	467.407
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	3094.58
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	4226.82
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	8.64126
Click to view 3D structure	Nuclear receptor subfamily 4immunitygroup A member 1	P22736	Humans	Predicted (SEA)	901.728
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	2746.68
Click to view 3D structure	Eukaryotic translation initiation factor 4E	P63073	Mus musculus	Predicted (SEA)	140.284
Click to view 3D structure	Small ubiquitin-related modifier 2	P61956	Humans	Predicted (SEA)	600.373
Click to view 3D structure	Zinc finger protein mex-5	Q9XUB2	Caenorhabditis elegans	Predicted (SEA)	1768.89
Click to view 3D structure	SH3 and multiple ankyrin repeat domains protein 3	Q4ACU6	Mus musculus	Predicted (SEA)	10.1204
Click to view 3D structure	Phospholipase A2	P04054	Humans	Predicted (SEA)	2473.81
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	1172.8
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	23.744
Click to view 3D structure	Muscarinic receptor 4	Q8VH25	Cavia porcellus	Predicted (SEA)	310.852