Basic information
- CAS
55814-54-5- Standard SMILES
CC(C)(C)C(=O)c1ccc(Oc2ccccc2)cc1- InChIKey
ITEMAFJPIQQQMO-UHFFFAOYSA-N- Molecular formula
- C17H18O2
- Average molar mass
- 254.32 g/mol
- Monoisotopic mass
- 254.13067981
Names & identifiers
- Preferred name
- 1-Propanone, 2,2-dimethyl-1-(4-phenoxyphenyl)-
- IUPAC
- 2,2-dimethyl-1-(4-phenoxyphenyl)propan-1-one
- English name
- TERT-BUTYL 4-PHENOXYPHENYL KETONE)
- Molecular formula
- C17H18O2
- Molecular weight
- 254.32
Names & synonyms
55814-54-51-Propanone, 2,2-dimethyl-1-(4-phenoxyphenyl)-KSX92RLB294-PHENOXY-PIVALOPHENONEtert-Butyl 4-phenoxyphenyl ketoneDTXSID402044092,2-Dimethyl-1-(4-phenoxyphenyl)-1-propanoneRefChem:436312DTXCID90126900684-352-62,2-dimethyl-1-(4-phenoxyphenyl)propan-1-one4'-Phenoxypivalophenone
Show more names
tert-Butyl p-phenoxyphenyl ketoneα,α-Dimethyl-4'-phenoxypropiophenone2,2-Dimethyl-3-(p-phenoxyphenyl)propan-3-one
2,2-Dimethyl-1-(4-phenoxy-phenyl)-propan-1-oneTERT-BUTYL 4-PHENOXYPHENYL KETONE)MFCD00009856p-phenoxypivalophenoneUNII-KSX92RLB29SCHEMBL8357803SBB057779AKOS009157341
Database identifiers
- CAS
55814-54-5- PubChem CID
- 41633
- DTXSID
DTXSID40204409- UNII
- KSX92RLB29
- EC Number
- 684-352-6
- Nikkaji
- J236.401H
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Melting point
- 52 · 52-54 °C(lit.)
- Boiling point
- 175 °C/3 · 175 °C/3 mmHg(lit.)
- Density
- 1.0621 · 1.0621 (rough estimate)
- refractive index
- 1.589 · 1.5890 (estimate)
- Flash point
- 113 °C · 113 °C
- FDA UNII
- 92 RLB29 · KSX92RLB29
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers2 total
珠海奥博凯生物医药技术有限公司400-0628126
BOC Sciences+1-631-485-4226 · [email protected]
Related reactions
2 records
Compound notes
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