CAS 2150-46-1 Methyl Gentisate (HCID 75077)

名称と識別子

優先名称: Methyl Gentisate
IUPAC: methyl 2,5-dihydroxybenzoate
現地名: 2-(メトキシカルボニル)ヒドロキノン
英語名: Methyl 2,5-dihydroxybenzoate
分子式: C8H8O4
分子量: 168.15

名称と別名

Methyl gentisateRefChem:817725Methyl 2,5-dihydroxybenzoate2150-46-12,5-Dihydroxybenzoic acid methyl estermethyl dihydroxybenzoateGentisic Acid Methyl EsterBenzoic acid, 2,5-dihydroxy-, methyl esterGentisic acid, methyl esterMFCD00016464LS28B004KMCHEMBL1978880

名称をさらに表示

2,5-ジヒドロキシ安息香酸メチルゲンチシン酸メチルメチルゲンチサート2-(メトキシカルボニル)ヒドロキノンメチル 2,5-ジヒドロキシベンゾアートジヒドロキシ安息香酸メチルMethyl GentianaRARECHEM AL BF 0043TIMTEC-BB SBB0077112,5-hydroxybenzoateGentisic acid methylMethyl 2,5-DihydroxybenMETHYL 3,6-DIHYDROXYBENZOATE

NSC-618316methyl2,5-dihydroxybenzoateMethyl 2,?5-?DihydroxybenzoateMethyl-2,5-dihydroxybenzoateMETIL GENTISATOORISTAR MDHB25UNII-LS28B004KMSCHEMBL38890

データベース識別子

CAS: 2150-46-1
PubChem CID: 75077
DTXSID: DTXSID80175841
ChEMBL: CHEMBL1978880
ChEBI: CHEBI:191966
UNII: LS28B004KM
EC Number: 218-427-8
Nikkaji: J80.402I

物性

構造計算による物性

XLogP: 2.6
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 168

実験および物理化学的性質

Physical DescriptionPowder; [Alfa Aesar MSDS]

Kovats Retention Index · 2 件

1519

2993；2985

物理化学的性質

融点: 86 · 86-88 °C (lit.)
沸点: 136 °C · 136 °C / 1mmHg
比重(密度): 1.354 · 1.354±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 9.87 · 9.87±0.18(Predicted)
色: オフホワイトからペールベージュ
安定性: 吸湿性
化粧品成分の機能: キレート化
InChI: InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
InChIKey: XGDPKUKRQHHZTH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(O)=CC=C1O
LogP: 1.83 · 1.830 (est)
CAS データベース: 2150 · 2150-46-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzoic acid, 2,5-dihydroxy-, methyl ester(2150-46-1)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.7% (1 of 152) of reports.

Danger

H315 (30.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (69.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (69.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (30.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (29.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (69.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 152 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 152 reports by companies.；There are 8 notifications provided by 151 of 152 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21717

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Methyl benzoate.

Hazard Classes and CategoriesSkin Irrit. 2 (30.3%)；Skin Sens. 1 (69.1%)；Eye Dam. 1 (69.1%)；Eye Irrit. 2 (30.3%)；STOT SE 3 (29.6%)；Aquatic Acute 1 (69.1%)

法規制情報

Regulatory InformationStatus: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21717

安全データ

wgk: 3
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用Methyl 2,5-dihydroxybenzoate (methyl gentisate) may be used as a starting material in the synthesis of euonyminol.

一般的な説明Methyl 2,5-dihydroxybenzoate (methyl gentisate) is an alkyl ester of gentisic acid. It is reported to show less cytotoxic and mutagenic activity than hydroquinone with a potential to inhibit melanogenesis. It has been synthesized from 2,5-dihydroxybenzoic acid. The crystal structure of the molecule was found to be planar.