메틸3-(4-하이드록시페닐)프로피오네이트
Benzenepropanoic acid, 4-hydroxy-, methyl ester
기본 정보
- CAS
5597-50-2- 표준 SMILES
COC(=O)CCc1ccc(O)cc1- InChIKey
XRAMJHXWXCMGJM-UHFFFAOYSA-N- 분자식
- C10H12O3
- 평균 분자량
- 180.2 g/mol
- 단동위원소 질량
- 180.07864424
개요
Methyl 3-(4-hydroxyphenyl)propionate is a methyl ester resulting from the formal condensation of the carboxy group of phloretic acid with methanol. It is a nitrification inhibitor and a plant growth regulator. It has a role as a nitrification inhibitor and a plant growth regulator. It is a methyl ester and a member of phenols. It is functionally related to a phloretic acid.
이름 및 식별자
- 우선 이름
- Benzenepropanoic acid, 4-hydroxy-, methyl ester
- IUPAC
- methyl 3-(4-hydroxyphenyl)propanoate
- 현지명
- 메틸3-(4-하이드록시페닐)프로피오네이트
- 영어명
- Methyl 3-(4-hydroxyphenyl)propionate
- 분자식
- C10H12O3
- 분자량
- 180.2
이름 및 동의어
Methyl 3-(4-hydroxyphenyl)propionate5597-50-2Methyl 3-(4-hydroxyphenyl)propanoateBenzenepropanoic acid, 4-hydroxy-, methyl esterWAT13AU7XB4-Hydroxybenzenepropanoic acid methyl esterCHEBI:176565DTXSID90204550methyl 3-[4-hydroxyphenyl)propionateRefChem:814889DTXCID20127041623-567-1
이름 더 보기
메틸3-(4-하이드록시페닐)프로피오네이트4-hydroxy-benzenepropanoic acid methyl esterMethyl p-hydroxyphenylpropionateEsmolol Impurity 11 HClMethyl 4-hydroxyphenylpropionateMethyl 3-(4-hydroxyphenyl)propiotep-Dihydrocoumaric acid methyl ester
Methyl3-(4-hydroxyphenyl)propionateMFCD000715773-(4-Hydroxyphenyl)propionic Acid Methyl EsterMethyl phloretateMethyl p-hydroxyhydrocinnamateHydrocinnamic acid, p-hydroxy-, methyl esterMethyl 3-(p-hydroxyphenyl)propionateMethyl 4-hydroxyhydrocinnamate
데이터베이스 식별자
- CAS
5597-50-2- PubChem CID
- 79706
- DTXSID
DTXSID90204550- ChEMBL
CHEMBL445197- ChEBI
CHEBI:176565- UNII
- WAT13AU7XB
- EC Number
- 623-567-1
- Nikkaji
- J101.862K
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 160
물리화학적 성질
- 녹는점
- 39 · 39-41 °C (lit.)
- 끓는 점
- 108 °C/11 · 108 °C/11 mmHg (lit.)
- 밀도
- 1.1272 · 1.1272 (rough estimate)
- 굴절률
- 1.516 · 1.5160 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름과 메탄올에 용해됩니다.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.89 · 9.89±0.15(Predicted)
- 색상
- 흰색 투명
- InChI
- 1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3
- InChIKey
- XRAMJHXWXCMGJM-UHFFFAOYSA-N
- SMILES
- COC(=O)CCc1ccc(O)cc1
- NIST
- 4 · Benzenepropanoic acid, 4-hydroxy-, methyl ester(5597-50-2)
화학적 성질
white transparent low melting mass
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2918290000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Methyl 3-(4-hydroxyphenyl)propionate may be used in the enzymatic coupling of saccharides to protein.
일반 설명Methyl 3-(4-hydroxyphenyl)propionate is reported to be responsible for biological nitrification inhibition in sorghum (Sorghum bicolor).
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