Basic information
- CAS
615-13-4- Standard SMILES
O=C1Cc2ccccc2C1- InChIKey
UMJJFEIKYGFCAT-UHFFFAOYSA-N- Molecular formula
- C9H8O
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.05751488
Overview
Indan-2-one is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite.
Names & identifiers
- Preferred name
- 2-Indanone
- IUPAC
- 1,3-dihydroinden-2-one
- English name
- 2-Indanone
- Molecular formula
- C9H8O
- Molecular weight
- 132.16
Names & synonyms
2-INDANONEIndan-2-one1,3-Dihydro-2H-inden-2-one2H-Inden-2-one, 1,3-dihydro-1,3-dihydroinden-2-oneEINECS 210-410-3DTXSID7052288b-HydrindoneBRN 06365500I79N673DEUNII-0I79N673DEAI3-39163
Show more names
2-lndanone2-Indene2-Indenone2-OXOINDANE2-indanonesINDANONE(2-)
4-07-00-01002 (Beilstein Handbook Reference)DTXCID1030860CHEBI:27930RefChem:87640InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6HUMJJFEIKYGFCAT-UHFFFAOYSA-N615-13-41h-inden-2(3h)-one
Database identifiers
- CAS
615-13-4- PubChem CID
- 11983
- DTXSID
DTXSID7052288- ChEMBL
CHEMBL195557- ChEBI
CHEBI:27930- UNII
- 0I79N673DE
- EC Number
- 210-410-3
- Nikkaji
- J7.027K
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
FragrancesFragrance Ingredient (2H-Inden-2-one, 1,3-dihydro-) -> IFRA transparency List
Physicochemical properties
- Melting point
- 51 · 51-54 °C (lit.)
- Boiling point
- 218 °C · 218°C
- Density
- 1.0712 · 1.0712
- refractive index
- 1.538 · 1.5380 (estimate)
- Flash point
- 212 °F · 212 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Crystals or Powder
- color
- Light yellow to yellow-brown
- Specific Gravity
- 1.07 · 1.07 (liquid)
- Odor
- moderately tenacious odor
- Odor Threshold
- 0.00036 ppm · 0.00036ppm
- Water Solubility
- insoluble
- Sensitive
- Hygroscopic
- BRN
- 636550 · 636550
- InChI
- 1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
- InChIKey
- UMJJFEIKYGFCAT-UHFFFAOYSA-N
- SMILES
- O=C1Cc2ccccc2C1
- LogP
- 1.23 · 1.230 (est)
- CAS DataBase Reference
- 615 · 615-13-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 I79N673DE · 0I79N673DE
- NIST Chemistry Reference
- 2 H-inden-2-one, · 2H-inden-2-one, 1,3-dihydro-(615-13-4)
- EPA Substance Registry System
- 2 · 2-Indanone (615-13-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-36-26
- WGK Germany
- 3 · 3
- RTECS
- 7535500 · NK7535500
- F
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29145090 · 29145090
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.9% (93 of 95) of all reports.
Not Classified
Aggregated GHS information provided per 95 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2H-Inden-2-one, 1,3-dihydro-
Status: Active Update: 25-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32342
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 3
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NK7535500
- hs_code
- 29145090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2H-Inden-2-one, 1,3-dihydro-: ACTIVE
Applications
Uses2-Indanone undergoes TiCl4-Mg mediated coupling with CHBr3 to yield dibromomethyl carbinol. It reacts with 5,5-dimethyl-3-pyrazolidinone to yield 5,5-dimethyl-2-(1H-indenyl-2)-3-pyrazolidinone. On photolysis by 266-nm one-photon excitation yields o-xylylene. It was used as starting reagent in the synthesis of indene-fused porphyrins.
General Description2-Indanone undergoes TiCl4-Mg mediated coupling with CHBr3 to yield dibromomethyl carbinol. It reacts with 5,5-dimethyl-3-pyrazolidinone to yield 5,5-dimethyl-2-(1H-indenyl-2)-3-pyrazolidinone. 2-Indanone on photolysis by 266-nm one-photon excitation yields o-xylylene.
Preparation methods
Preparation2-Indanone is prepared by using acetic acid as solvent, acetic anhydride as catalyst and through hydrogen peroxide oxidation into 1, 2-indenediol, which reacted with dilute sulfuric acid solution in order to obtain crude 2-indanone. Finally, vacuum sublimation to obtain 2-indanone with high-purity, the total yield is 89%.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2-Indanone is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite. 2-Indanone is an intermediate for the preparation of aprindine hydrochloride and ceforanide. It is an important intermediate in organic synthesis.
Related reactions
157 records
Compound notes
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