Grundinformationen
- CAS
500-66-3- Standard-SMILES
CCCCCc1cc(O)cc(O)c1- InChIKey
IRMPFYJSHJGOPE-UHFFFAOYSA-N- Summenformel
- C11H16O2
- Durchschnittliche Molmasse
- 180,24 g/mol
- Monoisotopische Masse
- 180,11502975
Überblick
Olivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106 °F). (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Olivetol
- IUPAC
- 5-pentylbenzene-1,3-diol
- Lokaler Name
- 5-Pentylresorcin
- Englischer Name
- Olivetol
- Summenformel
- C11H16O2
- Molmasse
- 180.24
Namen und Synonyme
OLIVETOL500-66-35-pentylbenzene-1,3-diol5-Pentylresorcinol5-Pentyl-1,3-benzenediol3,5-Dihydroxyamylbenzene5-n-Amylresorcinol5-n-Pentylresorcinol1,3-Benzenediol, 5-pentyl-Resorcinol, 5-pentyl-DTXSID002581265OP0NEZ1P
Weitere Namen anzeigen
Olivetol PowderCL213ivetoLOlidolOilvetol
CHEBI:66960DTXCID2058125-pentyl-1,3-dihydroxybenzeneRefChem:856753207-908-81,3-Dihydroxy-5-pentylbenzeneMFCD00002293CCRIS 6084
Datenbank-Bezeichner
- CAS
500-66-3- PubChem CID
- 10377
- DTXSID
DTXSID0025812- ChEMBL
CHEMBL154533- ChEBI
CHEBI:66960- UNII
- 65OP0NEZ1P
- EC Number
- 207-908-8
- Nikkaji
- J11.681E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 126
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Polyketides [PK] -> Phenolic lipids [PK15] -> Alkyl resorcinols and derivatives [PK1503]
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Flash Pointgreater than 230 °F (NTP, 1992)
Boiling Point327 °F at 5 mmHg (NTP, 1992)
Melting Point120 °F (NTP, 1992)
Physical DescriptionOlivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106 °F). (NTP, 1992)
Collision Cross Section148.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0025812]
Physikochemische Eigenschaften
- Schmelzpunkt
- 46 · 46-48 °C(lit.)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information1,3-Benzenediol, 5-pentyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. Depending on the intensity and duration of exposure, effects may vary from mild irritation to severe destruction of tissue. Prolonged contact can cause damage to the eyes, severe irritation or burns.
Reactive GroupPhenols and Cresols
Reactivity ProfileOLIVETOL is incompatible with acid chlorides, acid anhydrides and oxidizing agents. (NTP, 1992)
Air and Water ReactionsSensitive to air. Insoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemie und Industrie
Anwendungen
VerwendenOlivetol was used as a template molecule in the synthesis of molecularly imprinted polymer (MIP). It was also used as an inhibitor of (S)-mephenytoin 4'-hydroxylase activity of recombinant CYP2C19.
Darstellung
synthetischeolivetol can also be formed through hydrolysis of intermediate polyketide CoAs or spontaneous cyclization.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
26
Notizen zur Verbindung
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