3,4,7-Trimethyl-1-indanone
PubChem CID
594541
Structure
Molecular Formula
Synonyms
- 3,4,7-Trimethyl-1-indanone
- 35322-84-0
- 1H-Inden-1-one, 2,3-dihydro-3,4,7-trimethyl-
- 3MYW0T942R
- 1-Indanone, 3,4,7-trimethyl-
Molecular Weight
174.24 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-04
Chemical Structure Depiction
3,4,7-trimethyl-2,3-dihydroinden-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H14O/c1-7-4-5-8(2)12-10(13)6-9(3)11(7)12/h4-5,9H,6H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FSBIQEDMEKAAMA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1CC(=O)C2=C(C=CC(=C12)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H14O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 3,4,7-Trimethyl-1-indanone
- 35322-84-0
- 1H-Inden-1-one, 2,3-dihydro-3,4,7-trimethyl-
- 3MYW0T942R
- 1-Indanone, 3,4,7-trimethyl-
- UNII-3MYW0T942R
- 2,3-Dihydro-3,4,7-trimethyl-1H-inden-1-one
- 3,4,7-Tetramethyl-alpha-indanone
- DTXSID00344118
- 3,4,7-TETRAMETHYL-.ALPHA.-INDANONE
- 3,4,7-Trimethyl-2,3-dihydro-1H-indene-1-one
- 3,4,7-trimethylindan-1-one
- SCHEMBL9055083
- DTXCID20295193
- AKOS013133432
- DB-240743
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
174.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
174.104465066 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
174.104465066 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
221
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
NIST Number
22099
Library
Main library
Total Peaks
124
m/z Top Peak
159
m/z 2nd Highest
174
m/z 3rd Highest
131
Thumbnail
NIST Number
154613
Library
Replicate library
Total Peaks
93
m/z Top Peak
159
m/z 2nd Highest
174
m/z 3rd Highest
131
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FSBIQEDMEKAAMA-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/3,4,7-Trimethyl-1-indanonehttps://commonchemistry.cas.org/detail?cas_rn=35322-84-0
- ChemIDplus3,4,7-Trimethyl-1-indanonehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0035322840ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3,4,7-Trimethyl-1-indanonehttps://comptox.epa.gov/dashboard/DTXSID00344118CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking3,4,7-TRIMETHYL-1-INDANONEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/3MYW0T942R
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1H-Inden-1-one, 2,3-dihydro-3,4,7-trimethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase1H-INDEN-1-ONE, 2,3-DIHYDRO-3,4,7-TRIMETHYL-https://spectrabase.com/spectrum/183dhd5BkCt1H-Inden-1-one, 2,3-dihydro-3,4,7-trimethyl-https://spectrabase.com/spectrum/B5hB51CMVgd3,4,7-TRIMETHYL-1-INDANONEhttps://spectrabase.com/spectrum/Do7SEkMfWFU1H-INDEN-1-ONE, 2,3-DIHYDRO-3,4,7-TRIMETHYL-https://spectrabase.com/spectrum/8PU4FrGF9I3
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata3,4,7-Trimethyl-1-indanonehttps://www.wikidata.org/wiki/Q82115781
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388957116https://pubchem.ncbi.nlm.nih.gov/substance/388957116
CONTENTS