7-옥탄산

7-Oxooctanoic acid

HCID 26464CAS 14112-98-2

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기본 정보

표준 SMILES: CC(=O)CCCCCC(=O)O
InChIKey: OSAHCBHKCKPJGI-UHFFFAOYSA-N
분자식: C8H14O3
평균 분자량: 158.19 g/mol
단동위원소 질량: 158.09429431

개요

7-keto-n-caprylic acid is a medium-chain fatty acid.

이름 및 식별자

우선 이름: 7-Oxooctanoic acid
IUPAC: 7-oxooctanoic acid
현지명: 7-옥탄산
영어명: 7-Oxooctanoic acid
분자식: C8H14O3
분자량: 158.2

이름 및 동의어

7-OXOOCTANOIC ACID14112-98-27-Ketooctanoic acidDTXSID10161575RefChem:546623DTXCID0084066237-967-5Octanoic acid, 7-oxo-7-keto-n-caprylic acidMFCD000752717-OXOOCTANOICACID7-oxo-octanoic acid

이름 더 보기

7-옥탄산7-Ketocaprylic acid7-Oxooctanoic acid 98%

EINECS 237-967-57-Oxooctanoic acid #7-Oxooctanoic acid, 98%SCHEMBL561614CHEBI:180339GEO-02923LMFA01060021AKOS015894268

데이터베이스 식별자

CAS: 14112-98-2
PubChem CID: 26464
DTXSID: DTXSID10161575
ChEBI: CHEBI:180339
EC Number: 237-967-5
Nikkaji: J206.103A

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 140

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

물리화학적 성질

녹는점: 27 · 27-29 °C(lit.)
끓는 점: 160 · 160-162 °C4 mm Hg(lit.)
밀도: 1.0543 · 1.0543 (rough estimate)
굴절률: 1.431 · 1.4310 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 4.75 · 4.75±0.10(Predicted)
InChI: 1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey: OSAHCBHKCKPJGI-UHFFFAOYSA-N
SMILES: CC(=O)CCCCCC(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 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 Irrit. 2 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도7-Oxooctanoic acid was employed as test compound to investigate the applicability of high-resolution electrospray ionization mass spectrometry to the measurements of average oxygen to carbon ratio (O/C) in secondary organic aerosols. It may be used in the synthesis of hapten, which was used to obtain antibody for the detection of triacetone triperoxide (an improvised explosive). It may be used in the synthesis of “queen substance” of the honey bee.

일반 설명7-Oxooctanoic acid is fatty acid formed by the action of acid synthases from acetyl-CoA and malonyl-CoA precursors.