4-Phenyl-3-Buten-2-one (HCID 15909)

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 물성

XLogP: 2.1
극성 표면적: 17.1 Å²
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 · 2건

insoluble in water; soluble in organic solvents, oils

very soluble (in ethanol)

Boiling Point260 °C

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
FEMA: 2881 · 2881 | 4-PHENYL-3-BUTEN-2-ONE
인화점: 150 °F · 150 °F
저장 조건: 20 °C · Store at <= 20°C.
용해도: 알코올, 클로로포름, 디에틸 에테르에 용해됩니다.
물리적 상태: 저융점 고체
색상: 연한 노란색에서 노란색까지
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 달콤한 향신료 계피 발삼 대황 크리미 플로럴
냄새 유형: 매운
생물학적 소스: synthetic
수용성: 1.398 g/L · 1.398g/L(25℃)
Merck: 14 · 14,1137
JECFA Number: 820 · 820
BRN: 742046 · 742046
안정성: 감광성
InChI: 1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
SMILES: [H]\C(=C(\[H])c1ccccc1)C(C)=O
LogP: 2.04 · 2.04
NIST: 3 · 3-Buten-2-one, 4-phenyl-(122-57-6)
EPA: Benzylideneacetone (122-57-6)

화학적 성질

Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 4건

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
safety_code: 7-26-36/37/39-45-37/39-24-36/37-22
기존화학 물질: KE-28317
F 고인화성물질: 8
Hazard Classifications: Skin Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

IFRA Fragrance Standards · 6건

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 · 3건

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 · 3건

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

아세톤 Phenylacetone 포르말린 물 Decolorizing charcoal 벤즈알데하이드 Dilute hydrochloric acid

하류 제품

계피산 3,4-DIBROMO-4-PHENYL-2-부타논 3-시아노프로판산에틸에스테르 5-페닐사이클로헥산-1,3-디온 4-Phenyl-2-butanol (2-Phenyl-cyclopropyl)-acetic acid

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

武汉格罗丽材料有限公司27-27-59263629 18607197940

추가 설명 · 1건

정의ChEBI: Trans-benzylideneacetone is the trans-isomer of benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has a role as a flavouring agent, a fragrance, a bacterial metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor.

연결된 노트

불러오는 중…

4-페닐부트-3-엔-2-온

기본 정보

개요