1-Phenyl-1,2-propanedione

HCID 11363
노트반응
부분 구조 검색유사 구조 찾기

기본 정보

CAS
579-07-7
표준 SMILES
CC(=O)C(=O)c1ccccc1
InChIKey
BVQVLAIMHVDZEL-UHFFFAOYSA-N
분자식
C9H8O2
평균 분자량
148.16 g/mol
단동위원소 질량
148.0524295

개요

1-phenyl-1,2-propanedione is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.

이름 및 식별자

우선 이름
1-Phenyl-1,2-propanedione
IUPAC
1-phenylpropane-1,2-dione
영어명
1-Phenyl-1,2-propanedione
분자식
C9H8O2
분자량
148.16

이름 및 동의어

1-PHENYL-1,2-PROPANEDIONE1-Phenylpropane-1,2-dione579-07-7AcetylbenzoylAcetyl benzoylBenzoylacetylPyruvophenone1,2-Propanedione, 1-phenyl-MethylphenylglyoxalBenzoyl methyl ketonePhenylmethyldiketoneMethyl phenyl diketone
이름 더 보기
FEMA 32261-Phenyl-12-propanedione-1,2-propanedione2-Oxopropiophenone
3-Phenyl-2,3-propanedioneMethyl phenyl glyoxalPhenyl methyl diketoneFEMA No. 3226ZB5XA3GD0IDTXSID3060372NSC-7643CHEBI:63552

데이터베이스 식별자

CAS
579-07-7
PubChem CID
11363
DTXSID
DTXSID3060372
ChEMBL
CHEMBL192258
ChEBI
CHEBI:63552
UNII
ZB5XA3GD0I
EC Number
209-435-2
Nikkaji
J95.015G

물성

구조 계산 물성

XLogP
1.7
극성 표면적
34.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
11

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesSchoenflies notation
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2건

1.096-1.116

1.007 @ 20°C/4°C

Flavoring AgentsEU Flavoring substances
Solubility · 3건

2.6 mg/mL at 20 °C

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

물리화학적 성질

녹는점
20 °C · <20 °C
끓는 점
103 · 103-105 °C/14 mmHg (lit.)
밀도
1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.532(lit.)
FEMA
3226 · 3226 | 1-PHENYL-1,2-PROPANEDIONE
인화점
184 °F · 184 °F

화학적 성질

1-Phenyl-1,2-propanedione has a pungent, plastic odor.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 0.8% (11 of 1445) of reports.

Danger

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1445 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 1,2-Propanedione, 1-phenyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,2-Propanedione, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Acetophenone.
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
1224
HS 번호
29143990
risk_code
22-36/37/38
hazard_code
Xn,Xi

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a flavoring agent; [FDA]
Use Classification · 5건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1,2-Propanedione, 1-phenyl-: ACTIVE
응용 분야 · 3건

출처Reported found as a constituent in coffee, baked potato and butter.

용도Pyruvophenone was used in the synthesis of opioid receptor agonists for gastrointestinal disorders. The enantioselective hydrogenation of Pyruvophenone over Pt colloids was also studied.

일반 설명1-Phenyl-1,2-propanedione is a volatile flavor compound found in khat leaves and cambará honey.

상·하류 제품 정보

공급사100 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]
湖北博杰生物科技有限公司0713-2060728 15629612610
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]

추가 설명

정의ChEBI: An alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee.

관련 반응

27건
반응 기록 만들기

화합물 노트

불러오는 중…