Showing chemical card for 4-Acetyl-6-tert-butyl-1,1-dimethylindane (CFc000013045)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:18 UTC

Chemfont ID

CFc000013045

Molecule Identification

Common Name

4-Acetyl-6-tert-butyl-1,1-dimethylindane

Definition

4-Acetyl-6-tert-butyl-1,1-dimethylindane is a flavouring ingredien

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C

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INCHI for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

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Structure for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

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3D Structure for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

Synonyms

Value	Source
1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone, 9ci	HMDB
4-Acetyl-6-butyl-1,1-dimethylindane	HMDB
4-Acetyl-6-tert-butyl-1,1-dimethyl indan	HMDB
6-Tert-butyl-1,1-dimethyl-4-indanyl methyl ketone	HMDB
6-Tert-butyl-1,1-dimethyl-4-indanyl methyl ketone, 8ci	HMDB
6-Tert-butyl-1,1-dimethylindan-4-yl methyl ketone	HMDB
Celestolide	HMDB
Chrysolide	HMDB
Esperone	HMDB
FEMA 3653	HMDB
Indane, 4-acetyl-1,1-dimethyl-6-(1,1-dimethylethyl)	HMDB
Ketone, 6-tert-butyl-1,1-dimethyl-4-indanyl methyl	HMDB
Musk celestolide	HMDB
Acetyl tert-butyl dimethylindan	MeSH, HMDB

Chemical Formula

C₁₇H₂₄O

Average Molecular Weight

244.3719

Monoisotopic Molecular Weight

244.18271539

IUPAC Name

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

Traditional Name

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

CAS Registry Number

13171-00-1

SMILES

CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C

InChI Identifier

InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

InChI Key

IKTHMQYJOWTSJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Acetophenones
Aryl alkyl ketones
Organic oxides
Hydrocarbon derivatives

Substituents

Indane
Acetophenone
Aryl alkyl ketone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Animal
Musk
Cedar
Ambergris
Woody

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031867)
Cell membrane (HMDB: HMDB0031867)

Source

Endogenous

Endogenous (HMDB: HMDB0031867)

Exogenous

Food

Food (HMDB: HMDB0031867)

Synthetic

Synthetic (HMDB: HMDB0031867)

Exogenous (HMDB: HMDB0031867)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031867)

Environmental role

Environmental contaminant (HMDB: HMDB0031867)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00092 g/L	ALOGPS
logP	5.53	ALOGPS
logP	4.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	16.18	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.03 m³·mol⁻¹	ChemAxon
Polarizability	29.98 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

External Links

HMDB ID

HMDB0031867

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008551

KNApSAcK ID

Not Available

Chemspider ID

55495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61585

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetyl-6-tert-butyl-1,1-dimethylindane (CFc000013045)

MOL for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D MOL for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D SDF for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D-SDF for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

PDB for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D PDB for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

SMILES for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

INCHI for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

Structure for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D Structure for CFc000013045 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)