Ethyl 6-bromohexanoate

HCID 117544CAS 25542-62-5

기본 정보

표준 SMILES: CCOC(=O)CCCCCBr
InChIKey: DXBULVYHTICWKT-UHFFFAOYSA-N
분자식: C8H15BrO2
평균 분자량: 223.11 g/mol
단동위원소 질량: 222.02554182

이름 및 식별자

우선 이름: Ethyl 6-bromohexanoate
IUPAC: ethyl 6-bromohexanoate
영어명: Ethyl 6-bromohexanoate
분자식: C8H15BrO2
분자량: 223.11

이름 및 동의어

Ethyl 6-bromohexanoate25542-62-5Hexanoic acid, 6-bromo-, ethyl esterEthyl omega-bromocaproateEthyl .omega.-bromocaproateEINECS 247-085-2AI3-36603DXBULVYHTICWKT-UHFFFAOYSA-DTXSID601802366-Bromohexanoic acid, ethyl esterRefChem:138841DTXCID70102727

이름 더 보기

TIMTEC-BB SBB006556Ethyl 6-bromohexanoaEthyl 6-bromoacetateETHYL W-BROMOCAPROATECromo-6-methylaniline6-Bromohexanoate ethyl

247-085-2DXBULVYHTICWKT-UHFFFAOYSA-NInChI=1/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H36-Bromohexanoic acid ethyl esterEthyl 6-Bromocaproate6-Bromocaproic Acid Ethyl EsterEthyl 6-bromocapronateMFCD00000270

데이터베이스 식별자

CAS: 25542-62-5
PubChem CID: 117544
DTXSID: DTXSID60180236
UNII: 4VRN6V4YXD
EC Number: 247-085-2
Nikkaji: J254.919K

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 7
무거운 원자 수: 11
형식 전하: 0
복잡도: 104

물리화학적 성질

녹는점: 33 °C · 33°C
끓는 점: 128 · 128-130 °C/16 mmHg (lit.)
밀도: 1.254 g/mL · 1.254 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.458(lit.)
인화점: 137 °F · 137 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 분말 또는 입상 분말
색상: 흰색에서 약간 베이지색
수용성: 물에 용해됩니다(물, 64.76mg/L @ 25°C(추정)).
BRN: 1756051 · 1756051
InChI: InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
InChIKey: DXBULVYHTICWKT-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CCCCCBr
LogP: 2.69 · 2.690 (est)
NIST: 6 · Ethyl 6-bromohexanoate(25542-62-5)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (89.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (89.8%)

안전 데이터

wgk: 3
ridadr: UN 3272 3/PG 3
HS 번호: 29159000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
포장분류: III
위험 등급: 3
F 고인화성물질: 19
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도Ethyl 6-bromohexanoate is used in the preparation of various carnitine derivatives in a carnitine transporter study. It is also used for alkylation of pentane-2,4-dione.

일반 설명Ethyl 6-bromohexanoate is an ω-bromoacid ester.