4,4-디메틸펜탄산

4,4-Dimethylpentanoic acid

HCID 14237CAS 1118-47-4

부분 구조 검색 유사 구조 찾기

기본 정보

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

이름 및 식별자

우선 이름: 4,4-Dimethylpentanoic acid
IUPAC: 4,4-dimethylpentanoic acid
현지명: 4,4-디메틸펜탄산
영어명: 4,4-DIMETHYLPENTANOIC ACID
분자식: C7H14O2
분자량: 130.18

이름 및 동의어

4,4-dimethylpentanoic acid1118-47-4Pentanoic acid, 4,4-dimethyl-DTXSID30880579RefChem:507455DTXCID309844827-415-7Neoheptanoic acid4,4-dimethyl valeric acid4,4-dimethyl-pentanoic acidMFCD001016134,4-DIMETHYLVALERIC ACID

이름 더 보기

4,4-디메틸펜탄산4,4-dimethylpentanoic acid(SALTDATA: FREE)

NSC-654544,4-DIMETHYLPENTANOICACIDC6-8-Neocarboxylic acidsJN8N5LSU6JNCIOpen2_0029644,4-dimethyl pentanoic acidSCHEMBL120318SCHEMBL277520

데이터베이스 식별자

CAS: 1118-47-4、33113-10-9、95823-36-2
PubChem CID: 14237
DTXSID: DTXSID30880579
ChEMBL: CHEMBL4873436
ChEBI: CHEBI:180005
UNII: JN8N5LSU6J
EC Number: 827-415-7
Nikkaji: J421.561C

물성

구조 계산 물성

XLogP: 1.8
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: 100

물리화학적 성질

녹는점: 81.5 · 81.5-82 °C
끓는 점: 210.1 °C · 210.1°C (estimate)
밀도: 0.9221 · 0.9221 (rough estimate)
굴절률: 1.4078 · 1.4078 (estimate)
저장 조건: Store at room temperature
산도 계수 (pKa): 1 · pK1:4.79 (18°C)
물리적 상태: 액체
색상: Clear, colourless
InChI: InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey: HMMSZUQCCUWXRA-UHFFFAOYSA-N
SMILES: C(O)(=O)CCC(C)(C)C
EPA: 4 · 4,4-Dimethylpentanoic acid (1118-47-4)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 5 reports by companies from 4 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.