발레릭산페닐에틸에스테르

Phenethyl valerate

HCID 81964CAS 13756-20-2
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCCCC(=O)OCCc1ccccc1
InChIKey
PDGPIBIURNPBSE-UHFFFAOYSA-N
분자식
C13H18O2
평균 분자량
206.28 g/mol
단동위원소 질량
206.13067982

개요

2-phenylethyl pentanoate is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It is functionally related to a valeric acid and a 2-phenylethanol.

이름 및 식별자

우선 이름
Phenethyl valerate
IUPAC
2-phenylethyl pentanoate
현지명
발레릭산페닐에틸에스테르
영어명
Valeric acid phenylethyl ester
분자식
C13H18O2
분자량
206.28

이름 및 동의어

Phenethyl valerate2-Phenylethyl pentanoatePentanoic acid, 2-phenylethyl esterPhenylethyl valeratebeta-PHENYLETHYL VALERATEUNII-ZXI2952JETZXI2952JETNSC 404213EINECS 231-246-9NSC-404213valeric acid phenethyl esterAI3-02945
이름 더 보기
발레릭산페닐에틸에스테르PHENYLETHYL-VALERATEPhenethyl pentanoate2-Phenethyl valerate2-PHENYLETHYLVALERATEB-PHENYLETHYL VALERATEValeric acid phenylethyl ester
DTXSID9064712CHEBI:87323Valerate phenethyl ester2-Phenethyl valeric acidRefChem:1726772-Phenylethyl pentanoic acidDTXCID4047705231-246-9

데이터베이스 식별자

CAS
13756-20-2、7460-74-4
PubChem CID
81964
DTXSID
DTXSID9064712
ChEBI
CHEBI:87323
UNII
ZXI2952JET
EC Number
231-246-9、237-342-7
Nikkaji
J155.066G

물성

구조 계산 물성

XLogP
3.7
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
7
무거운 원자 수
15

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (2-Phenylethyl valerate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point268.00 °C. @ 760.00 mm Hg

물리화학적 성질

끓는 점
268 ℃[at · 268℃[at 101 325 Pa]
밀도
0.98 · 0.98[at 20℃]
증기압
0.398 Pa · 0.398Pa at 25℃
냄새
100 %에서 · 100.00%에서. 과일향이 나는 장미 잎
냄새 유형
꽃향기
수용성
14.26 mg/L · 14.26mg/L at 25℃

화학적 성질

Colorless liquid. B.P. 268℃. Sp.Gr. 0.98. Practically insoluble in water, soluble in alcohol and oils.

안전 및 규제

GHS 분류

GHS ClassificationNot Classified

유해성 정보

Regulatory Information · 4건

Chemical: Pentanoic acid, 2-phenylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Status: Cease Manufacture Update: 24-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21108

Pentanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Pentanoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

안전 데이터

tsca
TSCA listed

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Use ClassificationFragrance Ingredients
General Manufacturing InformationPentanoic acid, 2-phenylethyl ester: ACTIVE
응용 분야 · 1건

용도Phenethyl valerate finds use in floral and floralherbaceous fragrance compositions, e.g. Narcisse and Jasmin, and as a modifier for the lower esters in other floral types, including Rose. It is a supporting material in "Tabac" notes with certain types of Oakmoss, Coumarin derivatives or Liatris absolute, iso-Butyl quinoline, etc.

공급사16 곳

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]

추가 설명

정의ChEBI: A fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid.

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