Methyl Gentisate (HCID 75077)

이름 및 식별자

우선 이름: Methyl Gentisate
IUPAC: methyl 2,5-dihydroxybenzoate
현지명: 메틸다이하이드록시벤조에이트
영어명: Methyl 2,5-dihydroxybenzoate
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

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

이름 더 보기

메틸다이하이드록시벤조에이트Methyl 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 168

실험 및 물리화학적 성질

Physical DescriptionPowder; [Alfa Aesar MSDS]

Kovats Retention Index · 2건

1519

2993；2985

물리화학적 성질

녹는점: 86 · 86-88 °C (lit.)
끓는 점: 136 °C · 136 °C / 1mmHg
밀도: 1.354 · 1.354±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.87 · 9.87±0.18(Predicted)
색상: 미색부터 페일 베이지까지
안정성: 흡습성
화장품 원료 기능: 킬레이팅
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)
NIST: 2 · Benzoic acid, 2,5-dihydroxy-, methyl ester(2150-46-1)

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

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%)

규제 정보

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

안전 데이터

wgk: 3
HS 번호: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

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

일반 설명Methyl 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.