2-옥탄산

2-Oxooctanoic acid

HCID 67600

기본 정보

CAS: 328-51-8
표준 SMILES: CCCCCCC(=O)C(=O)O
InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N
분자식: C8H14O3
평균 분자량: 158.19 g/mol
단동위원소 질량: 158.09429431

개요

2-oxooctanoic acid is a 2-oxo monocarboxylic acid that is octanoic acid carrying an oxo group at position 2. It has a role as a surfactant. It is functionally related to an octanoic acid. It is a conjugate acid of a 2-oxooctanoate.

이름 및 식별자

우선 이름: 2-Oxooctanoic acid
IUPAC: 2-oxooctanoic acid
현지명: 2-옥탄산
영어명: 2-Oxooctanoic acid
분자식: C8H14O3
분자량: 158.2

이름 및 동의어

2-Oxooctanoic acid328-51-8alpha-Ketooctanoic acid2-keto-n-caprylic acidOctanoic acid, 2-oxo-2-Oxocaprylic acidalpha-KETOCAPRYLIC ACID.alpha.-Ketocaprylic acid8C9DFX8ABBNSC-950EINECS 206-331-92-OXO-N-OCTANOIC ACID

이름 더 보기

2-옥탄산2-OXOOCTANIC ACIDα-ketooctanoic acidA-ketooctanoic acidRARECHEM AL BO 10782-Ketocaprylic acid2-Oxooctanoic acid >=99.0% (T)

.ALPHA.-OXOOCTANOIC ACIDCHEBI:173668DTXSID90186468NSC 950RefChem:88940ALPHA-OXOOCTANOIC ACIDDTXCID00108959206-331-9

데이터베이스 식별자

CAS: 328-51-8
PubChem CID: 67600
DTXSID: DTXSID90186468
ChEBI: CHEBI:173668
UNII: 8C9DFX8ABB
EC Number: 206-331-9
Nikkaji: J193.749I

물성

구조 계산 물성

XLogP: 2.1
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]

Physical DescriptionSolid

물리화학적 성질

녹는점: 33 · 33-36 °C
끓는 점: 82 °C/0.05 · 82 °C/0.05 mmHg
밀도: 1.038 · 1.038±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.73 · 2.73±0.54(Predicted)
물리적 상태: flakes
BRN: 1757862 · 1757862
InChI: 1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.