Showing Compound 4-Acetyl-6-tert-butyl-1,1-dimethylindane (FDB008551)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:08 UTC

Update date

2015-07-20 22:23:33 UTC

Primary ID

FDB008551

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

4-Acetyl-6-tert-butyl-1,1-dimethylindane 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. 4-Acetyl-6-tert-butyl-1,1-dimethylindane is an ambergris, animal, and cedar tasting compound. Based on a literature review very few articles have been published on 4-Acetyl-6-tert-butyl-1,1-dimethylindane.

CAS Number

13171-00-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone, 9CI	db_source
6-tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone	biospider
6-tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone, 8CI	db_source
6-tert-Butyl-1,1-dimethylindan-4-yl methyl ketone	biospider

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

Chemical Formula

C17H24O

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

244.3719

Monoisotopic Molecular Weight

244.18271539

Classification

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

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Environmental role:

Environmental contaminant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 83.55%; H 9.90%; O 6.55%	DFC
Melting Point	Mp 77.2-77.9°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-004l-5590000000-5f1d82213591c3a43eed	2014-09-20	View Spectrum
GC-MS	4-Acetyl-6-tert-butyl-1,1-dimethylindane, non-derivatized, GC-MS Spectrum	splash10-0006-9380000000-3c2198909e50fd471cd4	Spectrum
GC-MS	4-Acetyl-6-tert-butyl-1,1-dimethylindane, non-derivatized, GC-MS Spectrum	splash10-0006-9380000000-3c2198909e50fd471cd4	Spectrum
Predicted GC-MS	4-Acetyl-6-tert-butyl-1,1-dimethylindane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-5890000000-c397f033683ac8eca4b4	Spectrum
Predicted GC-MS	4-Acetyl-6-tert-butyl-1,1-dimethylindane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0930000000-11d30ceb3052e662574a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0900000000-128699e7a5cd11d63d31	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00os-0900000000-8a968cd52d0f1284add6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-c34af0759d403e277222	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0290000000-38c043d7d1d49a49a28a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0930000000-47fbdf3a2fd0a87c36ea	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-676f28523d9e3ca20af1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0290000000-1dced4ffe4585064ea08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02dr-4980000000-8a150833170604939f20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-140d6fa198d0660b2e0c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-6ef8a34a506d27259eda	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbl-1490000000-2b68e030e06057d93f73	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-1991aa96e60e82bf63be	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0490000000-6a1cdabb9d62a34bba56	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-7960000000-71000b5b8b445ab00935	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-62731d7c38803784835a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-7a87d31e87fcb845f18f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f9f-1980000000-9a622a7cc05077747fa6	2021-09-24	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

55495

ChEMBL ID

CHEMBL3188960

KEGG Compound ID

Not Available

Pubchem Compound ID

61585

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31867

CRC / DFC (Dictionary of Food Compounds) ID

DNC02-D:DNC02-D

EAFUS ID

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1007691

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
animal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musk	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cedar	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ambergris	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.