3,4-디에톡시벤잘데하이드

3,4-Diethoxybenzaldehyde

HCID 74847CAS 2029-94-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOc1ccc(C=O)cc1OCC
InChIKey: SSTRYEXQYQGGAS-UHFFFAOYSA-N
분자식: C11H14O3
평균 분자량: 194.23 g/mol
단동위원소 질량: 194.0942943

이름 및 식별자

우선 이름: 3,4-Diethoxybenzaldehyde
IUPAC: 3,4-diethoxybenzaldehyde
현지명: 3,4-디에톡시벤잘데하이드
영어명: 3,4-DIETHOXYBENZALDEHYDE
분자식: C11H14O3
분자량: 194.23

이름 및 동의어

3,4-DiethoxybenzaldehydeBenzaldehyde, 3,4-diethoxy-UNII-1BI625Z66I1BI625Z66INSC 6331NSC-6331EINECS 217-979-7AI3-02069DTXSID3062108SSTRYEXQYQGGAS-UHFFFAOYSA-RefChem:91053DTXCID2036249

이름 더 보기

3,4-디에톡시벤잘데하이드AKOS B000267ASISCHEM R431893,4-DIETHOXYBENZALDEOTAVA-BB BB70204017404-DiethoxybenzaldehydeApremilast Impurity 1343,4-diethoxy-benzaldehyd3,4-Diethoxybenzaldehyde >

InChI=1/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3SSTRYEXQYQGGAS-UHFFFAOYSA-N2029-94-93,4-Diethoxy-benzaldehydeMFCD00016607NSC6331Benzaldehyde,4-diethoxy-SCHEMBL493684

데이터베이스 식별자

CAS: 2029-94-9
PubChem CID: 74847
DTXSID: DTXSID3062108
UNII: 1BI625Z66I
EC Number: 217-979-7
Nikkaji: J150.375H

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 14
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 22 °C · 22°C
끓는 점: 293 · 293-294 °C (lit.)
밀도: 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5570(lit.)
인화점: 225 °F · 225 °F
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Light yellow
화장품 원료 기능: 향수
InChI: 1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3
InChIKey: SSTRYEXQYQGGAS-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OCC)c(OCC)c1
LogP: 2.385 · 2.385 (est)
EPA: 3 · Benzaldehyde, 3,4-diethoxy- (2029-94-9)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.