Ethyl mandelate (HCID 13050)

이름 및 식별자

우선 이름: Ethyl mandelate
IUPAC: ethyl 2-hydroxy-2-phenylacetate
영어명: ETHYL MANDELATE
분자식: C10H12O3
분자량: 180.2

이름 및 동의어

ETHYL MANDELATE774-40-3Ethyl phenylglycolateMandelic acid, ethyl esterMandelsaeureaethylesterDTXSID6057829Benzeneacetic acid, alpha-hydroxy-, ethyl esterNSC-5307HB863RG3P8DTXCID7031618(+-)-Ethyl mandelateRefChem:596255

이름 더 보기

Mandelate ethylDL-ETHYL MANDELATE(±)-Ethyl mandelateETHYL MANDELATE 97%EthylDL-Mandelate>ETHYL PHENYLGLYCOLATEEthyl DL-mandelate,97%l-hydroxyphenylacetate

CHEBI:78407212-263-0ethyl 2-hydroxy-2-phenylacetate4358-88-7DL-MANDELIC ACID ETHYL ESTER(+)-Ethyl MandelateEthyl dl-mandelateEthyl hydroxy(phenyl)acetate

데이터베이스 식별자

CAS: 10606-72-1、4358-88-7、774-40-3
PubChem CID: 13050
DTXSID: DTXSID6057829
ChEMBL: CHEMBL165662
ChEBI: CHEBI:38750
UNII: HB863RG3P8
EC Number: 212-263-0、610-127-9
Nikkaji: J48.639F

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 162

실험 및 물리화학적 성질

Vapor Pressure0.00026 [mmHg]

Physical DescriptionMelting point = 35 deg C; [ChemIDplus] Colorless liquid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 37 °C · 37 °C
끓는 점: 253 · 253-255 °C(lit.)
밀도: 1.115 g/mL · 1.115 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.512(lit.)
인화점: 230 °F · >230 °F
저장 조건: 30 °C · Store below +30°C.
용해도: 메탄올에 용해됨
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): 12.33 · 12.33±0.20(Predicted)
색상: White or Colorless to Light yellow
InChI: InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKey: SAXHIDRUJXPDOD-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C1=CC=CC=C1)O

화학적 성질

clear colorless to yellowish liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H318 (86.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (13.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 InformationEthyl mandelate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA severe eye irritant; [RTECS] A strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesEye Dam. 1 (86.4%)；Eye Irrit. 2 (13.6%)

규제 정보

Regulatory InformationEthyl mandelate: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 2
rtecs: OO7397000
HS 번호: 2918 19 98
risk_code: 36
hazard_code: Xi
safety_code: 37/39-26
Hazard Classifications: Eye Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Ethyl Mandelate is used as a reagent in the synthesis of several organic compounds including that of volatile methylsiloxanes which have the potential to be a more environmentally sustainable alternative as solvents in chemical synthesis to non-polar organic solvents. It was found to act as a substrate for (S)-mandelate dehydrogenase which is a flavin mononucleotide dependent enzyme that oxidises (S)-mandelate to benzoylformate.