5-아세틸발레르산

6-Oxoheptanoic acid

HCID 98810CAS 3128-07-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)CCCCC(=O)O
InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
분자식: C7H12O3
평균 분자량: 144.17 g/mol
단동위원소 질량: 144.07864424

이름 및 식별자

우선 이름: 6-Oxoheptanoic acid
IUPAC: 6-oxoheptanoic acid
현지명: 5-아세틸발레르산
영어명: 5-Acetylvaleric acid
분자식: C7H12O3
분자량: 144.17

이름 및 동의어

5-Acetylvaleric Acid6-Oxoheptanoic acid3128-07-24U902I8QZONSC-167591DTXSID20953322EINECS 221-512-2NSC 167591RefChem:544240DTXCID401381376221-512-2Heptanoic acid, 6-oxo-

이름 더 보기

5-아세틸발레르산6-oxoheptanoate6-Ketoenanthic acid5-Acetylpentanoic acid6-Oxoheptanoic acid 98%5-Acetylvaleric acid 96%5-Acetylvaleric acid, 97%, 97%

5-aceto valeric acid6-oxo-heptanoic acidMFCD000514795-Acetylvalericacid6-ketoheptanoic acid6-Oxoheptanoic acid #6-oxo-n-heptanoic acidUNII-4U902I8QZO

데이터베이스 식별자

CAS: 3128-07-2
PubChem CID: 98810
DTXSID: DTXSID20953322
ChEBI: CHEBI:179403
UNII: 4U902I8QZO
EC Number: 221-512-2
Nikkaji: J206.099J

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 35 · 35-37 °C (lit.)
끓는 점: 158 · 158-162 °C/9 mmHg (lit.)
밀도: 1.059 g/mL · 1.059 g/mL at 25 °C (lit.)
굴절률: 1.449 · 1.449
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 4.69 · 4.69±0.10(Predicted)
물리적 상태: 결정질 고체
색상: 하얀색
수용성: 물에 용해됨
BRN: 1362931 · 1362931
InChI: InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCC(=O)C

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye 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 44 reports by companies from 3 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.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (88.6%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29181990
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
위험 참고 사항: Corrosive
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도5-Acetylvaleric acid, is used as a reagent to synthesize new penicillins containing keto acids as side chains. It is also used to study the various metabolic pathways of 4-hydroxypentanoate and Levulinate. It is also used as an Pharmaceutical intermediate.

일반 설명6-Oxoheptanoic acid is a monocarboxylic acid with acyl functional group. Mass spectrometric characterization of 6-oxoheptanoic acid by electrospray ionization coupled to a triple quadrupole and TOF analyzer hybrid system has been reported.