4-(Benzyloxy)butanoic acid

HCID 562201CAS 10385-30-5

기본 정보

표준 SMILES: O=C(O)CCCOCc1ccccc1
InChIKey: CXEFZVVLTJQWBF-UHFFFAOYSA-N
분자식: C11H14O3
평균 분자량: 194.23 g/mol
단동위원소 질량: 194.09429431

이름 및 식별자

우선 이름: 4-(Benzyloxy)butanoic acid
IUPAC: 4-phenylmethoxybutanoic acid
영어명: 4-BENZYLOXYBUTYRIC ACID
분자식: C11H14O3
분자량: 194.23

이름 및 동의어

4-(Benzyloxy)butanoic acid10385-30-5DTXSID30340163RefChem:515254DTXCID50291244628-164-44-Benzyloxybutyric acid4-phenylmethoxybutanoic acid4-(benzyloxy)butyric acidButanoic acid, 4-(phenylmethoxy)-MFCD013212574-Benzyloxybutanoic Acid

이름 더 보기

KML-24CML-0094-Benzyloxybutyric acid 95%4-(Phenylmethoxy)butanoic acidButanoic acid,4-(phenylMethoxy)-

Butyric acid, 4-(benzyloxy)-4-(Benzyloxy)butanoicacid4-Benzyloxy-butyric acidSCHEMBL2911944-(Benzyloxy)butanoic acid #4-Benzyloxybutyric acid, 95%AKOS000187756CS-W022004

데이터베이스 식별자

CAS: 10385-30-5
PubChem CID: 562201
DTXSID: DTXSID30340163
EC Number: 628-164-4
Nikkaji: J117.519J

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 14
형식 전하: 0
복잡도: 162

물리화학적 성질

끓는 점: 135 °C/0.3 · 135 °C/0.3 mmHg (lit.)
밀도: 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.512(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.63 · 4.63±0.10(Predicted)
물리적 상태: 기름
색상: 무색~담황색
InChI: InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKey: CXEFZVVLTJQWBF-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCOCC1=CC=CC=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도4-Benzyloxybutyric acid may be used in the synthesis of benzyloxybutyryl (BOB) esters of alcohols by standard acylation techniques or by the Jacobsen asymmetric nucleophilic ring opening of epoxides.

일반 설명4-Benzyloxybutyric acid can be synthesized from γ-butyrolactone. It participates in the asymmetric total synthesis of erythromycin.