m-Pentylphenol
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Basic information
- CAS
20056-66-0- Standard SMILES
CCCCCc1cccc(O)c1- InChIKey
LWZQGUMHXPGQAF-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Names & identifiers
- Preferred name
- m-Pentylphenol
- IUPAC
- 3-pentylphenol
- English name
- 3-PENTYL-PHENOL
- Molecular formula
- C11H16O
- Molecular weight
- 164.24
Names & synonyms
3-pentylphenolPhenol, 3-pentyl-m-PentylphenolPhenol, m-pentyl-UNII-MOI343L70UMOI343L70UM-AMYLPHENOLEINECS 243-487-7DTXSID3066552RefChem:154884DTXCID4036194243-487-7
Show more names
20056-66-03-PENTYL-PHENOLSCHEMBL647539SCHEMBL3027352SCHEMBL4276383SCHEMBL7480526SCHEMBL27720368SCHEMBL27864547
Database identifiers
- CAS
20056-66-0- PubChem CID
- 88345
- DTXSID
DTXSID3066552- UNII
- MOI343L70U
- EC Number
- 243-487-7
- Nikkaji
- J101.499D
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 112
Experimental & physicochemical properties
LogP3.13
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 99 · 99-100 °C(Press: 1 Torr)
- Density
- 0.964 g/cm3 · 0.964 g/cm3(Temp: 25 °C)
- pka
- 10.1 · 10.10±0.10(Predicted)
- FDA UNII
- 343 L70U · MOI343L70U
- EPA Substance Registry System
- 3 · Phenol, 3-pentyl- (20056-66-0)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H332-H312
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P302+P352-P312-P322-P363-P501
- TSCA
- TSCA listed
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H302-H314-H332-H312
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 3-pentyl-: INACTIVE
Applications
Uses3-Pentylphenol is an intermediate in the synthesis of (-)-Desoxycannabidiol (D296945), an analog of (-)-cannabidiol (C175300) which is major non-psychoactive constituent of Cannabis. Exhibits multiple bioactivities including anticonvulsant, anxiolytic and anti-inflammatory effects. The (+)-isomers were more active than the (-)-isomers.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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