기본 정보
- CAS
1009-14-9- 표준 SMILES
CCCCC(=O)c1ccccc1- InChIKey
XKGLSKVNOSHTAD-UHFFFAOYSA-N- 분자식
- C11H14O
- 평균 분자량
- 162.23 g/mol
- 단동위원소 질량
- 162.10446507
이름 및 식별자
- 우선 이름
- Valerophenone
- IUPAC
- 1-phenylpentan-1-one
- 영어명
- Valerophenone
- 분자식
- C11H14O
- 분자량
- 162.23
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1009-14-9- PubChem CID
- 66093
- DTXSID
DTXSID0061406- ChEMBL
CHEMBL372105- ChEBI
CHEBI:36812- UNII
- F27Q043NT1
- EC Number
- 213-767-3
- Nikkaji
- J30.878A
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 134
실험 및 물리화학적 성질
Kovats Retention Index
1327
1359.5;1355.6;1365.7;1366.2;1372.6;1373.2;1378.7;1372;1374;1374;1374;1374;1375;1375;1375;1376;1376;1378;1380;1364
물리화학적 성질
- 녹는점
- -9 °C · -9 °C
- 끓는 점
- 244 · 244-245 °C (lit.)
- 밀도
- 0.975 g/mL · 0.975 g/mL at 20 °C (lit.)
- 굴절률
- 20 · n20/D 1.5143(lit.)
- 인화점
- 217 °F · 217 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(적게), 에틸아세테이트(약간)에 용해됨
- 물리적 상태
- 액체
- 색상
- 투명하고 연한 노란색에서 황록색까지
- Specific Gravity
- 0.98 · 0.98
- 냄새
- 100 %에서 · 100.00%에서. 발삼 발레리안
- 냄새 유형
- 발사믹
- 수용성
- 물에 불용성.
- BRN
- 1907717 · 1907717
- 안정성
- 안정적인. 가연성. 강한 산화제, 산, 염기, 플라스틱과 호환되지 않습니다.
- InChI
- 1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- InChIKey
- XKGLSKVNOSHTAD-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)c1ccccc1
- LogP
- 2.79 · 2.79
- NIST
- 1 · 1-Pentanone, 1-phenyl-(1009-14-9)
- EPA
- 1 · 1-Pentanone, 1-phenyl- (1009-14-9)
화학적 성질
Valerophenone is a colorless to Light yellow to Light orange clear liquid that is soluble in organic solvents.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.
Warning
H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 5 reports by companies.;There is 1 notification provided by 1 of 5 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32687
1-Pentanone, 1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
규제 정보
Regulatory Information
Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32687
1-Pentanone, 1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29143990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
용도Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. It is used as intermediates of liquid crystals. It is also an inhibitor of the enzyme carbonyl reductase.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
추가 설명
정의ChEBI: Valerophenone is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.
관련 반응
화합물 노트
불러오는 중…