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基本情報
- CAS
500-66-3- 標準SMILES
CCCCCc1cc(O)cc(O)c1- InChIKey
IRMPFYJSHJGOPE-UHFFFAOYSA-N- 分子式
- C11H16O2
- 平均分子量
- 180.24 g/mol
- 単同位体質量
- 180.11502975
概要
Olivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106 °F). (NTP, 1992)
名称と識別子
- 優先名称
- Olivetol
- IUPAC
- 5-pentylbenzene-1,3-diol
- 現地名
- 5-ペンチル-1,3-ベンゼンジオール
- 英語名
- Olivetol
- 分子式
- C11H16O2
- 分子量
- 180.24
名称と別名
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
名称をさらに表示
5-ペンチルレゾルシノール5-ペンチルレソルシノールオリベトール5-n-ペンチルレゾルシノール5-ペンチルベンゼン-1,3-ジオール5-ペンチル-1,3-ベンゼンジオール5-ｎ-アミルレソルシノールOlivetol PowderCL213ivetoLOlidolOilvetol
CHEBI:66960DTXCID2058125-pentyl-1,3-dihydroxybenzeneRefChem:856753207-908-81,3-Dihydroxy-5-pentylbenzeneMFCD00002293CCRIS 6084
データベース識別子
- CAS
500-66-3- PubChem CID
- 10377
- DTXSID
DTXSID0025812- ChEMBL
CHEMBL154533- ChEBI
CHEBI:66960
物性
構造計算による物性補完中
- XLogP
- 3.6
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 4
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 126
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 46 · 46-48 °C(lit.)
- 沸点
- 164 °C · 164 °C
- 比重(密度)
- 1.068 · 1.068±0.06 g/cm3(Predicted)
- 闪点
- 230 °F · >230 °F
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
安全と保護具
化学と産業
応用分野
使用Olivetol 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.
一般的な説明Olivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106°F). (NTP, 1992)
調製方法
製造方法olivetol can also be formed through hydrolysis of intermediate polyketide CoAs or spontaneous cyclization.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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