4-페닐부트-3-엔-2-온
4-Phenyl-3-Buten-2-one
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기본 정보
- CAS
122-57-6- 표준 SMILES
CC(=O)C=Cc1ccccc1- InChIKey
BWHOZHOGCMHOBV-UHFFFAOYSA-N- 분자식
- C10H10O
- 평균 분자량
- 146.19 g/mol
- 단동위원소 질량
- 146.07316494
개요
Benzylideneacetone is a flavouring ingredient. Benzylideneacetone is present in hydrolysed soy protein Benzylideneacetone belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
이름 및 식별자
- 우선 이름
- 4-Phenyl-3-Buten-2-one
- IUPAC
- 4-phenylbut-3-en-2-one
- 현지명
- 4-페닐부트-3-엔-2-온
- 영어명
- Benzalacetone
- 분자식
- C10H10O
- 분자량
- 146.19
이름 및 동의어
DTXSID4025662DTXCID305662RefChem:1071402122-57-63-Buten-2-one, 4-phenyl-4-Phenyl-3-Buten-2-oneMethyl styryl ketone4-Phenyl-but-3-en-2-onebenzalacetone-d4acetylstyroltrans-Benzylideneacetone;BenzalacetoneBENZAL ACETONE
이름 더 보기
4-페닐부트-3-엔-2-온(E)-4-Phenylbut-3-en-2-oneBENZYLIDENEACETONEbenzylidene4-Phenylbut-3-en-2-oneBenzalaceton(3E)-4-phenylbut-3-en-2-oneACETOCINNAMONEFEMA 2881
1-Phenylbut-1-en-3-one4-phenyl-3 -buten-2-oneSCHEMBL312972orb1222576orb1679996orb2900216orb3025863SCHEMBL7226394
데이터베이스 식별자
- CAS
122-57-6- PubChem CID
- 15909
- DTXSID
DTXSID4025662- ChEMBL
CHEMBL3187978- EC Number
- 204-555-1
물성
구조 계산 물성보충 중
- XLogP
- 2.1
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 152
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
FragrancesFragrance substance (Benzylidene acetone) -> IFRA amendment 40
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
very soluble (in ethanol)
Boiling Point260 °C
Physical Descriptioncolourless to slightly yellow crystalline solid with a sweet, pungent, creamy, floral odour
물리화학적 성질
- 녹는점
- 39 · 39-42 °C(lit.)
- 끓는 점
- 260 · 260-262 °C(lit.)
- 밀도
- 1.038 · 1.038
- 증기압
- 0.01 mm · 0.01 mm Hg ( 25 °C)
- 굴절률
- 1.5836 · 1.5836
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.6% (50 of 1901) of reports.
Warning
H315 (84.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1901 reports by companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 3-Buten-2-one, 4-phenyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 17-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5367
Benzylideneacetone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (84.2%)
독성 정보
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EN0330050
- 독성
- LD50 orally in Rabbit: 2031 mg/kg
- HS 번호
- 29143900
- risk_code
- 36/37/38-43-42/43
- hazard_code
- Xn,Xi
화학 및 산업
용도 및 제조
IFRA Fragrance Standards
Benzylidene acetone
4-Phenyl-3-buten-2-one; 3-Buten-2-one, 4-phenyl-; Benzilideneacetone; Methyl styryl ketone
IFRA_STD_113.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Buten-2-one, 4-phenyl-: ACTIVE
응용 분야
출처Occasionally Benzalacetone is used in perfumery for Sweet Pea (used to be a “must” in this type of fragrance), in Appleblossom, etc., often in combination with Neroli and Hyacinth bases. Also used in flavors, particularly in Chocolate, Cocoa, Cherry, Fruit, Nut, Vanilla, etc. - but usually at very low concentration. Concentration in finished product will rarely exceed 0.2 to 0.5 ppm.
용도brightener in acid zinc electroplating,also used as an organic synthesis intermediate in flavor and fragrance, pharmaceutical industries
일반 설명trans- 4-Phenyl-3-buten-2-one is substrate for glutathione transferase. It reacts with methyl- and benzylguanidine to yield aromatic N2-substituted 2-pyrimidinamines.
제조 방법
By condensing benzaldehyde and acetone in the presence of an alkaline condensing agent.
상·하류 제품 정보
상류 원료
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60건
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