3,3-Dimethyl-1-indanone

HCID 304628

Notes Reactions

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Basic information

CAS: 26465-81-6
Standard SMILES: CC1(C)CC(=O)c2ccccc21
InChIKey: QWZAOSKLFKAEOK-UHFFFAOYSA-N
Molecular formula: C11H12O
Average molar mass: 160.21 g/mol
Monoisotopic mass: 160.088815

Names & identifiers

Preferred name: 3,3-Dimethyl-1-indanone
IUPAC: 3,3-dimethyl-2H-inden-1-one
English name: 3,3-Dimethyl-1-indanone
Molecular formula: C11H12O
Molecular weight: 160.21

Names & synonyms

26465-81-63,3-Dimethyl-1-indanone3,3-dimethyl-2,3-dihydro-1H-inden-1-oneDTXSID70307972RefChem:485456DTXCID80259099866-519-71H-Inden-1-one, 2,3-dihydro-3,3-dimethyl-3,3-dimethyl-2H-inden-1-one3,3-dimethylindan-1-oneMFCD018461693,3-Dimethyl-indan-1-one

Show more names

AKOS BC-03963,3-Dimethyl-1-indanone>3,3-dimethyl-2H-inden-1-one1,1-Dimethyl-1H-indene-3(2H)-one1H-Inden-1-one,2,3-dihydro-3,3-di-3,3-Dimethyl-2,3-dihydro-1H-inden-1-on3,3-dimethyl-2,3-dihydro-1H-inde-1-one

3,3-Dimethyl 1-Indanone3,3-dimethyl indan-1-one1-Indanone, 3,3-dimethyl-3,3-dimethylindanone3,3-dimethyl-1-indanone, AldrichCPRNSC-200698SY0534291H-Inden-1-one,3-dihydro-3,3-dimethyl-

Database identifiers

CAS: 26465-81-6
PubChem CID: 304628
DTXSID: DTXSID70307972
UNII: AMY99K3WHC
EC Number: 866-519-7
Nikkaji: J133.522G

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 205

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 122 °C · 122 °C / 16mmHg
Density: 1.03 · 1.03
refractive index: 1.541 · 1.5410-1.5450
storage temp.: 2 · Inert atmosphere,2-8°C
form: clear liquid
color: Light yellow to Brown
InChI: InChI=1S/C11H12O/c1-11(2)7-10(12)8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H3
InChIKey: QWZAOSKLFKAEOK-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(C)(C)C1
LogP: 3.13 · 3.130 (est)
FDA UNII: 99 K3WHC · AMY99K3WHC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 52 · 52
HS Code: 2914390090 · 2914390090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

hs_code: 2914390090
risk_code: 52
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3,3-Dimethyl 1-indanone is used as a reagent to synthesize Indole (I577320) and Indoline (I627200) chromophores, compounds that have potential antioxidant properties. 3,3-Dimethyl 1-indanone is also a component of cigarette tobacco.