2,2-Dimethylpentanoic acid

HCID 14455CAS 1185-39-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCC(C)(C)C(=O)O
InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N
분자식: C7H14O2
평균 분자량: 130.18 g/mol
단동위원소 질량: 130.09937969

개요

Alpha,alpha-dimethyl valeric acid is a methyl-branched fatty acid.

이름 및 식별자

우선 이름: 2,2-Dimethylpentanoic acid
IUPAC: 2,2-dimethylpentanoic acid
영어명: 2,2-DIMETHYLVALERIC ACID
분자식: C7H14O2
분자량: 130.18

이름 및 동의어

2,2-Dimethylpentanoic acid1185-39-32,2-DIMETHYLVALERIC ACIDPentanoic acid, 2,2-dimethyl-Valeric acid, 2,2-dimethyl-alpha,alpha-Dimethylvaleric acidNSC-6198395233IS466DTXSID70152141RefChem:441487DTXCID5074632214-682-4

이름 더 보기

Nsc61983NEOHEPTANOIC ACIDRARECHEM AH CK 0091TIMTEC-BB SBB007765DimethylvalericacidDIMETHYLVALERIANICACIDa,a-dimethylvalericacid2,2-dimethyl-valericaci2,2-Dimethylpentansαure

MFCD00021686BRN 1747703alpha,alpha-dimethyl valeric acid2,2-Dimethylpentanoic Acid, Pract..alpha.,.alpha.-Dimethylvaleric acid2,2-dimethyl pentanoic acid2,2-dimethyl-pentanoic acid2,2-Dimethylvaleric acid, >=97.0%

데이터베이스 식별자

CAS: 1185-39-3
PubChem CID: 14455
DTXSID: DTXSID70152141
ChEMBL: CHEMBL4871957
ChEBI: CHEBI:180000
UNII: 95233IS466
EC Number: 214-682-4
Nikkaji: J203.446H

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 105

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

SpringerMaterials PropertiesDensity

물리화학적 성질

녹는점: -55.77 °C · -55.77°C (estimate)
끓는 점: 200 · 200-205°C
밀도: 0.918 g/mL · 0.918 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.422
인화점: 200 · 200-205°C
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 1 · pK1:4.969 (25°C)
색상: Colorless to Light yellow to Light orange
BRN: 1747703 · 1747703
InChI: 1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N
SMILES: CCCC(C)(C)C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

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

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

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

안전 데이터

wgk: 3
rtecs: YV6487500
ridadr: UN 3265 8/PG 3
HS 번호: 2915.60.5000
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도2,2-Dimethylvaleric acid may be employed as internal standard for the liquid chromatography-mass spectrometric determination of 2,2-dimethylbutyrate (DMB) in rat plasma.

일반 설명2,2-Dimethylvaleric acid is a branched-chain-fatty acid. It is a structural analog of di-n-propylacetate (DPA).