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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (4)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:21:15 UTC

Update Date

2026-03-26 19:37:37 UTC

Accession Number

CHEM003851

Identification

Common Name

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

Class

Small Molecule

Description

4-Acetyl-6-tert-butyl-1,1-dimethylindane is a flavouring ingredient 4-acetyl-6-tert-butyl-1,1-dimethylindane belongs to the family of Acetophenones. These are organic compounds containing the acetophenone structure.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

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 Mass

244.372 g/mol

Monoisotopic Mass

244.183 g/mol

CAS Registry Number

13171-00-1

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

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	77.2 - 77.9 °C
Boiling Point	Not Available
Solubility	Not Available

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	1	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	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9380000000-3c2198909e50fd471cd4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9380000000-3c2198909e50fd471cd4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5890000000-c397f033683ac8eca4b4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0930000000-11d30ceb3052e662574a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0900000000-128699e7a5cd11d63d31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00os-0900000000-8a968cd52d0f1284add6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-c34af0759d403e277222	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0290000000-38c043d7d1d49a49a28a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0930000000-47fbdf3a2fd0a87c36ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-676f28523d9e3ca20af1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0290000000-1dced4ffe4585064ea08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02dr-4980000000-8a150833170604939f20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-140d6fa198d0660b2e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-6ef8a34a506d27259eda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbl-1490000000-2b68e030e06057d93f73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-1991aa96e60e82bf63be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0490000000-6a1cdabb9d62a34bba56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-7960000000-71000b5b8b445ab00935	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-62731d7c38803784835a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-7a87d31e87fcb845f18f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f9f-1980000000-9a622a7cc05077747fa6	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004l-5590000000-5f1d82213591c3a43eed	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031867

FooDB ID

FDB008551

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

55495

ChEBI ID

Not Available

PubChem Compound ID

61585

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

4-Acetyl-6-tert-butyl-1,1-dimethylindane (CHEM003851)

Structure for CHEM003851: 4-Acetyl-6-tert-butyl-1,1-dimethylindane