알릴벤질에테르

Allyl benzyl ether

HCID 84542CAS 14593-43-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=CCOCc1ccccc1
InChIKey: HUGHWHMUUQNACD-UHFFFAOYSA-N
분자식: C10H12O
평균 분자량: 148.2 g/mol
단동위원소 질량: 148.088815

이름 및 식별자

우선 이름: Allyl benzyl ether
IUPAC: prop-2-enoxymethylbenzene
현지명: 알릴벤질에테르
영어명: Allyl Benzyl Ether
분자식: C10H12O
분자량: 148.2

이름 및 동의어

Allyl benzyl etherEther, allyl benzylBenzyl allyl etheralpha-(Allyloxy)tolueneBQZ35CE79EBenzene, [(2-propenyloxy)methyl]-Benzene, ((2-propenyloxy)methyl)-C6H5CH2OCH2CH=CH2DTXSID30745293-(BENZYLOXY)-1-PROPENE((2-PROPEN-1-YLOXY)METHYL)BENZENERefChem:110860

이름 더 보기

알릴벤질에테르Ai3-07338((Allyloxy)Einecs 238-638-9Ally| Benzyl EtherAllyl benzyl ether 99%Allyl Benzyl Ether >Benzyl 2-propenyl ether

DTXCID2034750HUGHWHMUUQNACD-UHFFFAOYSA-N14593-43-2((Allyloxy)methyl)benzeneprop-2-enoxymethylbenzeneAllyloxymethylbenzene[(prop-2-en-1-yloxy)methyl]benzeneMFCD00078288

데이터베이스 식별자

CAS: 14593-43-2
PubChem CID: 84542
DTXSID: DTXSID3074529
ChEMBL: CHEMBL3905781
UNII: BQZ35CE79E
EC Number: 238-638-9
Nikkaji: J47.873C

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 9.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 103

실험 및 물리화학적 성질

LogP2.41

물리화학적 성질

끓는 점: 204 · 204-205 °C (lit.)
밀도: 0.959 g/mL · 0.959 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.507(lit.)
인화점: 169 °F · 169 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
Specific Gravity: 0.96 · 0.96
InChI: 1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKey: HUGHWHMUUQNACD-UHFFFAOYSA-N
SMILES: C=CCOCc1ccccc1
EPA: Benzene, [(2-propenyloxy)methyl]- (14593-43-2)

화학적 성질

Colorless liquid. B.P. 205℃. Sweet-ethereal odor with somewhat fruity undertone. Could find use in perfumery, but the matetial as such is not very interesting or characteristic, does not offer any specific olfactory advantage.

Colorless to Almost colorless clear liquid.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationChemical: Benzene, [(2-propenyloxy)methyl]-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: NA 1993 / PGIII
HS 번호: 2916310090
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

개요Base polymer primarily from isobutylene with some 1- and 2-butene.

제조 방법

Benzyl alcohol (108 mg, 1 mmol) was converted to allyl benzyl ether 11 in 96% yield in 4×5 h. IR (neat): 1630, 1090 cm–1 ; 1H NMR: d 7×34 (m, 5H), d 5×9–6×0 (m, 1H), d 5×17–5×35 (m, 2H), d 4×5 (s, 2H), d 4×04 (d, J = 1×46 Hz, 2H).