기본 정보
- 표준 SMILES
COC(=O)c1ccccc1- InChIKey
QPJVMBTYPHYUOC-UHFFFAOYSA-N- 분자식
- C8H8O2
- 평균 분자량
- 136.15 g/mol
- 단동위원소 질량
- 136.05242949
이름 및 식별자
- 우선 이름
- Methyl Benzoate
- IUPAC
- methyl benzoate
- 현지명
- 안식향산메틸
- 영어명
- Methyl benzoate
- 분자식
- C8H8O2
- 분자량
- 136.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
93-58-3- PubChem CID
- 7150
- DTXSID
DTXSID5025572- ChEMBL
CHEMBL16435- ChEBI
CHEBI:72775- UNII
- 6618K1VJ9T
- EC Number
- 202-259-7
- Nikkaji
- J9.149I
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 114
물리화학적 성질
- 녹는점
- -12 °C · -12 °C (lit.)
- 끓는 점
- 198 · 198-199 °C (lit.)
- 밀도
- 1.088 g/mL · 1.088 g/mL at 20 °C (lit.)
- 증기 밀도
- 4.68 · 4.68 (vs air)
- 증기압
- 1 mm · <1 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.516(lit.)
- FEMA
- 2683 · 2683 | METHYL BENZOATE
- 인화점
- 181 °F · 181 °F
- 저장 조건
- 5 °C · Store at +5°C to +30°C.
- 용해도
- 60 %, · 에탄올: 용해성60%, 투명(1mL/4ml)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 20 · 20(Solvent: Water)
- 색상
- 무색~담황색 투명
- Specific Gravity
- 1.087 · 1.087~1.095 (20℃)
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 페놀릭 윈터그린 아몬드 플로럴 카낭가
- 냄새 유형
- 페놀성
- 생물학적 소스
- synthetic
- 폭발한계
- 8.6 · 8.6-20%(V)
- 수용성
- 22.5 · 22.5&C에서 <0.1g/100mL
- 비열
- 1.63 J/ · Cp(liquid): 1.63 J/(g·K), at 25℃
- JECFA Number
- 851 · 851
- Merck
- 14 · 14,6024
- BRN
- 1072099 · 1072099
- Henry's Law Constant
- 2.9 · 2.9×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 6.6 · 6.6(20℃)
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제, 강산, 강염기와 호환되지 않습니다.
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- 화장품 원료 기능
- 피부 컨디셔닝 - 보습제용제항균 방부제향기
- InChI
- 1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
- InChIKey
- QPJVMBTYPHYUOC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccccc1
- LogP
- 2.12 · 2.12-2.2 at 20℃
- NIST
- Benzoic acid, methyl ester(93-58-3)
- EPA
- Methyl benzoate (93-58-3)
화학적 성질
Methyl benzoate is a colorless, oily, transparent liquid with a pleasant, fruity odor similar to ylang-ylang. It is soluble in methanol and ether, insoluble in water and glycerin, and miscible with ether. It is used in perfume bases such as ylang-ylang and tuberose types.
안전 및 규제
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DH3850000
- ridadr
- UN 2938
- 독성
- LD50 orally in rats: 3.43 g/kg (Smyth)
- HS 번호
- 29163100
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 36
- 기존화학 물질
- KE-23483
- 자연 발화 온도
- 510 °C
- Hazard Classifications
- Acute Tox. 4 OralRepr. 2
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 93-58-3(Hazardous Substances Data)
화학 및 산업
응용 분야
개요Methyl benzoate is an organic compound. It is an ester with the chemical formula C6H5CO2CH3. It is a colorless liquid that is poorly soluble in water, but miscible with organic solvents. Methyl benzoate has a pleasant smell, strongly reminiscent of the fruit of the feijoa tree, and it is used in perfumery. It also finds use as a solvent and as a pesticide used to attract insects such as orchid bees.
출처Methyl benzoate can be isolated from the freshwater fern Salvinia molesta. It is one of many compounds that is attractive to males of various species of orchid bees, which apparently gather the chemical to synthesize pheromones; it is commonly used as bait to attract and collect these bees for study. Cocaine hydrochloride hydrolyzes in moist air to give methyl benzoate; drug - sniffing dogs are thus trained to detect the smell of methyl benzoate.
일반 설명A crystalline solid or a solid dissolved in a liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.
제조 방법
Methyl benzoate is manufactured by heating benzoic acid and dimethyl sulfate to high temperature, or by exchange between ethyl benzoate and methanol in KOH solution. It may also be produced by the alcoholysis of benzonitrile. It is a by-product of ozonolysis of water.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: Methyl benzoate is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester.
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