기본 정보
- CAS
924-50-5- 표준 SMILES
COC(=O)C=C(C)C- InChIKey
FZIBCCGGICGWBP-UHFFFAOYSA-N- 분자식
- C6H10O2
- 평균 분자량
- 114.14 g/mol
- 단동위원소 질량
- 114.06807956
개요
Methyl 3-methyl-2-butenoate has been reported in Carica papaya and Vaccinium angustifolium with data available.
이름 및 식별자
- 우선 이름
- Methyl 3-methyl-2-butenoate
- IUPAC
- methyl 3-methylbut-2-enoate
- 현지명
- 메틸3-메틸-2-부테노에이트
- 영어명
- Methyl 3-methyl-2-butenoate
- 분자식
- C6H10O2
- 분자량
- 114.14
이름 및 동의어
924-50-5Methyl 3-methyl-2-butenoateMethyl 3,3-dimethylacrylate2-Butenoic acid, 3-methyl-, methyl esterMethyl senecioateMethyl 3-methylcrotonateCrotonic acid, 3-methyl-, methyl ester3-Methylcrotonic acid methyl esterEINECS 213-107-4Methyl 3,3-dimethacrylateMethyl .beta.-methylcrotonateDTXSID1061283
이름 더 보기
메틸3-메틸-2-부테노에이트methyl 3-methylbut-2-enoate3,3-Dimethylacrylate3,3-DIMETHYL ACRYLIC ACID METHYL ESTERMethyl 3-methyl-2-buMethyl isopentenoateMethyl 3,3-DiMethylacrMethyl dimethylacrylate
EC 213-107-43-Methyl-2-butenoic acid, methyl esterRefChem:157508Methyl beta-methylcrotonateDTXCID2048795213-107-4FZIBCCGGICGWBP-UHFFFAOYSA-NInChI=1/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H
데이터베이스 식별자
- CAS
924-50-5- PubChem CID
- 13546
- DTXSID
DTXSID1061283- ChEMBL
CHEMBL299017- UNII
- 6YS6J4URT3
- EC Number
- 213-107-4
- Nikkaji
- J111.191D
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 110
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
물리화학적 성질
- 녹는점
- -41 °C · -41°C
- 끓는 점
- 70 · 70-75 °C60 mm Hg(lit.)
- 밀도
- 0.935 g/mL · 0.935 g/mL at 20 °C
- 굴절률
- 20 · n20/D 1.4364(lit.)
- 인화점
- 99 °F · 99 °F
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 수용성
- 클로로포름에 용해됩니다. 물에 불용성,
- BRN
- 1741592 · 1741592
- InChI
- 1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3
- InChIKey
- FZIBCCGGICGWBP-UHFFFAOYSA-N
- SMILES
- COC(=O)\C=C(\C)C
- LogP
- 1.715 · 1.715 (est)
- NIST
- 2 · 2-Butenoic acid, 3-methyl-, methyl ester(924-50-5)
- EPA
- 2 · 2-Butenoic acid, 3-methyl-, methyl ester (924-50-5)
화학적 성질
Colorless liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 71 reports by companies from 5 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationStatus: Active Update: 19-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10290
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- HS 번호
- 29161900
- risk_code
- 10
- hazard_code
- Xi
- safety_code
- 16-29-33
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-24375
- F 고인화성물질
- 8
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
General Manufacturing Information2-Butenoic acid, 3-methyl-, methyl ester: ACTIVE
응용 분야
용도Methyl 3,3-dimethylacrylate is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
일반 설명Methyl 3-methyl-2-butenoate is an α,β-unsaturated ester. It is reported as overripe fruity, ethereal odorant, responsible for the aroma of snake fruit. Rate coefficients for the reaction between the NO3 radical and methyl 3-methyl-2-butenoate has been evaluated.
상·하류 제품 정보
상류 원료
하류 제품
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