5-(4-Methoxyphenyl)cyclohexane-1,3-dione
Basic information
- CAS
1774-12-5- Standard SMILES
COc1ccc(C2CC(=O)CC(=O)C2)cc1- InChIKey
AHYCBDWPHFFKFK-UHFFFAOYSA-N- Molecular formula
- C13H14O3
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.0942943
Names & identifiers
- Preferred name
- 5-(4-Methoxyphenyl)cyclohexane-1,3-dione
- IUPAC
- 5-(4-methoxyphenyl)cyclohexane-1,3-dione
- English name
- 5-(4-Methoxy-phenyl)-cyclohexane-1,3-dione
- Molecular formula
- C13H14O3
- Molecular weight
- 218.25
Names & synonyms
5-(4-methoxyphenyl)cyclohexane-1,3-dioneDTXSID90324186RefChem:530446DTXCID10275303640-524-21774-12-55-(4-Methoxy-phenyl)-cyclohexane-1,3-dione5-(4-Methoxyphenyl)-1,3-cyclohexanedioneMFCD001047915-(p-Methoxyphenyl)-1,3-cyclohexanedione1,3-Cyclohexanedione, 5-(4-methoxyphenyl)-5-(4-Methoxyphenyl)cyclohexane-dione
Show more names
5-[4-(METHOXY)PHENYL]-1,3-CYCLOHEXANEDIONE5-(4-methoxyphenyl)cyclohexane-1,3-quinone5-(4-METHOXYPHENYL)-CYCLOHEXANE-1,3-DIONE 97%5-[4-(Methoxyphenyl)]-1,3-cyclohexanedione 96%
1,3-Cyclohexanedione, 5-[4-methoxyphenyl]-4-(3,5-Dioxocyclohexyl)anisoleNSC405978CBMicro_014422ASISCHEM C66302SCHEMBL1177339RARECHEM AR PA 0046HMS1662C14
Database identifiers
- CAS
1774-12-5- PubChem CID
- 347343
- DTXSID
DTXSID90324186- EC Number
- 640-524-2
- Nikkaji
- J1.177.287K
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 179.5 · 179.5-183.5 °C(lit.)
- Boiling point
- 394.4 · 394.4±42.0 °C(Predicted)
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.95 · 4.95±0.20(Predicted)
- Appearance
- White to light yellow Solid
- InChI
- 1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,10H,6-8H2,1H3
- InChIKey
- AHYCBDWPHFFKFK-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1)C2CC(=O)CC(=O)C2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H226
- Precautionary statements
- 501 · P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P403+P235
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2914500090
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H226
- Precautionary statements
- P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P403+P235
Related reactions
2 records
Compound notes
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