Basic information
- Standard SMILES
CC1(C)CCC(=O)CC1- InChIKey
PXQMSTLNSHMSJB-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Names & identifiers
- Preferred name
- Cyclohexanone, 4,4-dimethyl-
- IUPAC
- 4,4-dimethylcyclohexan-1-one
- English name
- 4 4-Dimethylcyclohexanone 97
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
4,4-Dimethylcyclohexanone4255-62-3Cyclohexanone, 4,4-dimethyl-DTXSID30195337RefChem:580736DTXCID40117828626-769-84,4-dimethylcyclohexan-1-oneMFCD002349654,4-dimethyl-cyclohexanone4.4-dimethylcyclohexanoneSCHEMBL307642
Show more names
BB_SC-5119BAS 087481904,4-Dimethylcyclohexanone>4,4-Dimethylcyclohexanone 97%1,1-Dimethyl-4-oxocyclohexane4,4-dimethylcyclohexane-1-one4 4-Dimethylcyclohexanone 97
4,4-dimethyl-cyclohexan-1-oneAKOS005255849HY-W002564SB405364,4-Dimethylcyclohexanone(Chunks or pellets)4 4-dimethylcyclohexanoneF9994-07064,4-dimethyl-1-cyclohexanone
Database identifiers
- CAS
4255-62-3- PubChem CID
- 138166
- DTXSID
DTXSID30195337- EC Number
- 626-769-8
- Nikkaji
- J975.576D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 113
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 41 · 41-45 °C
- Boiling point
- 105 · 105-106℃ (80 Torr)
- Density
- 0.892 · 0.892±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.46442 · 1.46442 (22.45℃)
- Flash point
- 137 °F · 137 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- Insoluble in water.
- InChI
- InChI=1S/C8H14O/c1-8(2)5-3-7(9)4-6-8/h3-6H2,1-2H3
- InChIKey
- PXQMSTLNSHMSJB-UHFFFAOYSA-N
- SMILES
- C1(=O)CCC(C)(C)CC1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 228 · H228-H319
- Precautionary statements
- 210 · P210-P240-P241-P264-P280-P305+P351+P338
- PPE
- 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-36
- Safety Statements
- 16 · 16-26-24/25
- RIDADR
- 1325 · UN 1325 4.1/PG 2
- WGK Germany
- 2 · 2
- HazardClass
- 4.1 · 4.1
- PackingGroup
- Ⅱ
- HS Code
- 29142990 · 29142990
- Storage Class
- 4.1 B · 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Sol. 1
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.
Danger
H228 (93.2%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P264+P265, P280, P305+P351+P338, P337+P317, and P370+P378 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Sol. 1 (93.2%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 2
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29142990
- risk_code
- 11-36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- safety_code
- 16-26-24/25
- hazard_class
- 4.1
- Storage Class
- 4.1B - Flammable solid hazardous materials
- packing_group
- Ⅱ
- Hazard statements
- H228-H319
- Hazard Classifications
- Eye Irrit. 2Flam. Sol. 1
- Precautionary statements
- P210-P240-P241-P264-P280-P305+P351+P338
Chemistry & industry
Applications
Uses4,4-Dimethylcyclohexanone is used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
141 records
Linked notes
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