5-メチルレソルシノール (無水)

Orcinol

HCID 10436CAS 504-15-4

基本情報

標準SMILES
Cc1cc(O)cc(O)c1
InChIKey
OIPPWFOQEKKFEE-UHFFFAOYSA-N
分子式
C7H8O2
平均分子量
124.14 g/mol
単同位体質量
124.0524295

概要

Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.

名称と識別子

優先名称
Orcinol
IUPAC
5-methylbenzene-1,3-diol
現地名
5-メチルレソルシノール (無水)
英語名
Orcinol
分子式
C7H8O2
分子量
124.14

名称と別名

Orcinol3,5-Dihydroxytoluene504-15-45-METHYLRESORCINOL1,3-Dihydroxy-5-methylbenzeneOrcin5-Methyl-1,3-benzenediol1,3-Benzenediol, 5-methyl-3-Hydroxy-5-methylphenol3,5-Toluenediol534PMB3438DTXSID2060123
名称をさらに表示
5-メチルレソルシノール (無水)オルシン5-メチルレゾルシン5-メチルレゾルシノール5-メチルレソルシノールオルシノール1,3-ジヒドロキシ-5-メチルベンゼン5-メチルベンゼン-1,3-ジオール5-メチル-1,3-ベンゼンジオール3,5-ジヒドロキシトルエン5-メチルレソルシノル3,5‐ジヒドロキシトルエン1,3-ジヒドロキシ-5-メチルベンゼン (無水)3,5-ジヒドロキシトルエン (無水)オルシノール (無水)5-メチルレソルシノール ANHYDROUSMethylresorcinol5-Methyl-benzene-1,3-diolOrcilCrinoline
CHEBI:16536NSC-12441RefChem:168440DTXCID0040830207-984-25-methylbenzene-1,3-diol5-MethylresorcinResorcinol, 5-methyl-

データベース識別子

CAS
504-15-4
PubChem CID
10436
DTXSID
DTXSID2060123
ChEMBL
CHEMBL110059
ChEBI
CHEBI:16536
UNII
534PMB3438
EC Number
207-984-2
Nikkaji
J6.215D

物性

構造計算による物性

XLogP
1.6
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
0
重原子数
9

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.0028 [mmHg]
Physical DescriptionSolid; [Sigma-Aldrich MSDS]

物理化学的性質

融点
106 · 106-112 °C(lit.)
沸点
290 °C · 290 °C
比重(密度)
1.29 · 1.2900
屈折率
1.4922 · 1.4922 (estimate)
闪点
159 °C · 159 °C
貯蔵温度
20 °C · Store at <= 20°C.

化学的性質

化学的特性pink-grey to pink-brown powder or crystals.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,3-Benzenediol, 5-methyl-

Orcinol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary · 1 件

Causes convulsions and coma in subcutaneous lethal-dose studies of guinea pigs and rats; [RTECS] A skin and strong eye irritant; Harmful by ingestion; Prolonged or repeated exposure may cause eye injury; [Sigma-Aldrich MSDS] See 2-Methyl-1,4-hydroquinone, 1,3-Benzenediol, 2-methyl-, Resorcinol, and Cresol, all isomers.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk
3
tsca
TSCA listed
rtecs
VH2100000
ridadr
2811
毒性
LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code
29072900

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant &amp; Hackh&apos;s Chemical Dictionary, 5th ed, p301, p499)

用途と製造

UsesFound in many lichen species; Used as a reagent for pentoses, lignin, beet sugar, saccharoses, arabinose, and diastase; [Merck Index]
General Manufacturing Information1,3-Benzenediol, 5-methyl-: ACTIVE
応用分野 · 4 件

解説オルシノール,オルセリン酸を石灰と加熱し,脱カルボキシル化すれば得られる.融点107~108 ℃ の結晶で,水から再結晶したものは一水和物,融点56 ℃.塩化鉄(Ⅲ)により青紫色を呈する.Cr3+ の検出試薬.

用途オルシノール(Orcinol)は、多くの地衣類によって生成される天然のフェノール化合物である。オルセイン染料の合成や、Bial's testのようないくつかのペントースの検出法に用いられる。

用途クロム(III)の検出、糖定量用。

使用Orcinol can be used to synthesize:Orcinol-containing azacryptands for use in optical amplifiers and light-emitting devices.Ternary co-crystal with 4,4′-bipyridine.Low-density carbon aerogels in the presence of formaldehyde.PEG-orcinol coumarins with potent tyrosinase inhibitory activity.

調製方法 · 2 件

製造方法Orcinol has been isolated from numerous lichen fungi (Robiquet, 1829) and can be synthesized by decarboxylation of orsellinic acid in Umbilicaria papulosa and Gliocladium roseum (Pettersson, 1965; Mosbach and Ehrensvard, 1966).Orcinol was first prepared by dehydroacetic acid, a conversion that involved ring-opening of the pyrone to a triketone. This early experiment helped establish the rich condensation chemistry of polyketides. It can be obtained by fusing extract of aloes with potash, followed by acidification.US3865884A: Preparation of orcinol

純化方法Crystallise orcinol from CHCl3/*benzene (2:3). See hydrate in previous entry. [Beilstein 6 H 882, 6 IV 5892.]

サプライヤー50 社

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南京凯美西化工有限公司02558748998 18951874644 · [email protected]

補足説明

定義ChEBI: Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.

関連反応

55 件

関連ノート

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