1-Phenyl-1-undecanone
Basic information
- CAS
4433-30-1- Standard SMILES
CCCCCCCCCCC(=O)c1ccccc1- InChIKey
LHJBFOGCFZHBAJ-UHFFFAOYSA-N- Molecular formula
- C17H26O
- Average molar mass
- 246.4 g/mol
- Monoisotopic mass
- 246.19836545
Names & identifiers
- Preferred name
- 1-Phenyl-1-undecanone
- IUPAC
- 1-phenylundecan-1-one
- English name
- N-UNDECANOPHENONE
- Molecular formula
- C17H26O
- Molecular weight
- 246.39
Names & synonyms
4433-30-11-Phenylundecanone1-Phenyl-1-undecanoneDTXSID70196141RefChem:1056286DTXCID80118632224-633-9Undecanophenone1-phenylundecan-1-onen-Undecanophenone1-Undecanone, 1-phenyl-MFCD00051548
Show more names
UNDECANOPHENONE 98%Undecanophenone,98%Undecanophenone,97%N-DECYL PHENYL KETONE
88F82ATS00Decyl Phenyl KetoneEINECS 224-633-91-phenyl-undecan-1-one1-Phenyl-1-undecanone #SCHEMBL964590UNII-88F82ATS00SCHEMBL4956948
Database identifiers
- CAS
4433-30-1- PubChem CID
- 78167
- DTXSID
DTXSID70196141- UNII
- 88F82ATS00
- EC Number
- 224-633-9
- Nikkaji
- J149.489I
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 10
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
Chemical ClassesIndustrial compound
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 28 · 28-30 °C
- Boiling point
- 202 · 202-204°C 14mm
- Density
- 0.9384 · 0.9384 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- Flash point
- 202 · 202-204°C/14mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- color
- White or Colorless to Almost white or Almost colorless
- BRN
- 2211502 · 2211502
- InChI
- InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3
- InChIKey
- LHJBFOGCFZHBAJ-UHFFFAOYSA-N
- SMILES
- C(C1=CC=CC=C1)(=O)CCCCCCCCCC
- CAS DataBase Reference
- 4433 · 4433-30-1
- FDA UNII
- 88 F82ATS00 · 88F82ATS00
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Safety Statements
- 24 · 24/25
- HS Code
- 2914.39 · 2914.39.9000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2914.39.9000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
1 records
Compound notes
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