기본 정보
- 표준 SMILES
CC1=C(O)C(=O)CC1- InChIKey
CFAKWWQIUFSQFU-UHFFFAOYSA-N- 분자식
- C6H8O2
- 평균 분자량
- 112.13 g/mol
- 단동위원소 질량
- 112.0524295
개요
Cyclotene is a metabolite found in or produced by Saccharomyces cerevisiae.
이름 및 식별자
- 우선 이름
- 2-Hydroxy-3-methyl-2-cyclopenten-1-one
- IUPAC
- 2-hydroxy-3-methylcyclopent-2-en-1-one
- 영어명
- Methyl cyclopentenolone
- 분자식
- C6H8O2
- 분자량
- 112.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
80-71-7- PubChem CID
- 6660
- DTXSID
DTXSID4035128- UNII
- 627E92X64B
- EC Number
- 201-303-2
- Nikkaji
- J10.510D
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 156
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 104 · 104-108°C
- 끓는 점
- 170.05 °C · 170.05°C (rough estimate)
- 밀도
- 1.0795 · 1.0795 (rough estimate)
- 증기압
- 2.1 hPa · 2.1hPa at 20℃
- FEMA
- 2700 · 2700 | METHYLCYCLOPENTENOLONE
- 굴절률
- 1.4532 · 1.4532 (estimate)
- 인화점
- 100 °C · 100°C
- 저장 조건
- 2 °C · Store at +2°C to +8°C.
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.21 · 9.21±0.20(Predicted)
- 물리적 상태
- crystals
- 색상
- 백색의 결정성 분말 또는 미세한 결정
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 캐러멜 메이플 시럽
- 냄새 유형
- 캐러멜 같은
- 생물학적 소스
- synthetic
- JECFA Number
- 418 · 418
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
- InChIKey
- CFAKWWQIUFSQFU-UHFFFAOYSA-N
- SMILES
- CC1CCC(=O)C1=O
- LogP
- 0.4 at · 0.4 at 25℃
- NIST
- 2 · 2-Cyclopenten-1-one, 2-hydroxy-3-methyl-(80-71-7)
- EPA
- Maple lactone (80-71-7)
화학적 성질
Methyl cyclopentenolone occurs in beechwood tar and has a caramel-like (burnt sugar) odor. It has been identified as a flavor component in food. Crystals of the compound usually contain 1 mol of water. Synthetic routes of production are of limited importance in comparison with isolation from beechwood tar. Homologs of cyclotene such as 3-ethyl-2-hydroxy-2-cyclopenten-1-one, C7H10O2, Mr 126.16, 2-hydroxy-3,4-dimethyl-2-cyclopenten-1-one, C7H10O2, Mr 126.16, and 2-hydroxy-3,5-dimethyl-2-cyclopenten-1-one, C7H10O2, Mr 126.16, are also used as flavor ingredients and have similar caramel-like properties. Cyclotene and its homologs are frequently used in flavor compositions for its caramel note, for example, in beverages and in confectionery.
안전 및 규제
GHS 분류
GHS Classification
Not Classified
Aggregated GHS information provided per 1763 reports by companies from 8 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2-Cyclopenten-1-one, 2-hydroxy-3-methyl-
Regulation (EC) No 1831/2003 (amended)
2-Cyclopenten-1-one, 2-hydroxy-3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Cyclopenten-1-one, 2-hydroxy-3-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 2-hydroxy-3-methylcyclopent-2-enone (EC: 201-303-2)
Cylcotene: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GY7298000
- HS 번호
- 29144090
- risk_code
- 36/37/38-43
- hazard_code
- Xi
- safety_code
- 26-36/37-24/25-22
- 기존화학 물질
- KE-20641
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
2-Cyclopenten-1-one, 2-hydroxy-3-methyl-: ACTIVE
응용 분야
출처Reported to be found during the dry distillation of wood and in the corresponding tar oil. It has also been identified in fenugreek (FenaroWs Handbook of Flavor Ingredients, 1975).
용도Methyl Cyclopentenolone is a flavoring agent that is a white crys- talline powder. it has a nutty odor suggesting a maple-licorice aroma when diluted. it is soluble in alcohol and propylene glycol, slightly soluble in most fixed oils, and sparingly soluble in water. it is obtained by synthesis. it is also termed 3-methyl-cyclopentane-1,2-dione.
일반 설명Methyl cyclopentenolone is one of the flavor compounds of maple syrup, coffee oil and wood smoke. It is reported to be one the key aroma compounds in Wasanbon sugar, contributing to the maple-like flavor. Methyl cyclopentenolone is also one of the major volatile compound formed during the thermal degradation of glucose.
제조 방법
By ketonic hydrolysis of the corresponding dicarboxylic ester (Arctander, 1969)
상·하류 제품 정보
상류 원료
공급사50 곳
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