CAS 26896-18-4 3,5,5-Trimethylhexanoic acid (HCID 90960)

개요

3,5,5-trimethyl-hexanoic acid is a medium-chain fatty acid.

이름 및 식별자

우선 이름: 3,5,5-Trimethylhexanoic acid
IUPAC: 3,5,5-trimethylhexanoic acid
현지명: 3,5,5-트리메틸헥산산
영어명: 3,5,5-Trimethylhexanoic acid
분자식: C9H18O2
분자량: 158.24

이름 및 동의어

3,5,5-Trimethylhexanoic acid3302-10-1Hexanoic acid, 3,5,5-trimethyl-DTXSID6029254KYOWANOIC NEINECS 221-975-0DTXCID409254ISONONANIOC ACIDISONONANOIC-ACIDAW943Q219ONSC 52185NSC-52185

이름 더 보기

3,5,5-트리메틸헥산산이소노난산3,5,5-트리메틸헥산산(3,5,5-TRIMETHYLHEXANOICACID)TMHA3,3,5-TRIMETHYLHEXANOIC ACIDIsononansreCEKANOICC9ACID3,5,5-THM-acidTIMTEC-BB SBB005782RARECHEM AL BE 01973,5,5-TrimethylhexanTRIMETHYLHEXANOICACID

AI3-222753/5/5-TRIMETHYLHEXANOIC ACIDEC 221-975-0Cekanoic C9 AcidRefChem:486456Hexanoic acid, 3,5,5trimethyl221-975-03,5,5-Trimethylhexanoicacid

데이터베이스 식별자

CAS: 26896-18-4、3302-10-1
PubChem CID: 90960
DTXSID: DTXSID6029254
ChEMBL: CHEMBL3182142
ChEBI: CHEBI:179890
UNII: AW943Q219O
EC Number: 221-975-0
Nikkaji: J100.888I

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 133

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

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

Vapor Pressure0.23 [mmHg]

Physical DescriptionLiquid; [IUCLID]

물리화학적 성질

녹는점: -70 °C · -70°C
끓는 점: 121 °C · 121 °C (10 mmHg)
밀도: 0 · 0,91 g/cm3
증기압: 0.46 Pa · 0.46Pa at 20℃
굴절률: 1.4278 · 1.4278-1.4298
인화점: 125 °C · 125°C
저장 조건: Store at room temperature
용해도: 일반적인 유기용매와 섞일 수 있습니다.
산도 계수 (pKa): 4.8 · 4.80±0.10(Predicted)
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
수용성: 700 mg/L · 700mg/L at 20℃
BRN: 1749506 · 1749506
안정성: 안정적인. 반응성 금속, 강한 산화제와 호환되지 않습니다.
LogP: 3.2 at · 3.2 at 25℃
NIST: 3 · 3,5,5-Trimethylhexanoic acid(3302-10-1)
EPA: 3 · 3,5,5-Trimethylhexanoic acid (3302-10-1)

화학적 성질

colourless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 0.9% (8 of 870) of reports.

Danger

H302 (98.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 870 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Hexanoic acid, 3,5,5-trimethyl-

Status: Active Update: 24-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13645

Hexanoic acid, 3,5,5-trimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards Summary · 1건

A mild skin and strong eye irritant in rats; Based on studies of similar compounds, not expected to produce reproductive toxicity or developmental toxicity (at doses not maternally toxic); [IUCLID] Evidence of liver injury in females in 28-day oral study of rats at 200 mg/kg/day; Histopathological changes also observed in 4 of 5 females at 50 mg/kg/day; [EPA TSCATS] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (98.5%)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

안전 데이터

tsca: TSCA listed
ridadr: 3265
HS 번호: 2915907098
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
포장분류: III
위험 등급: 8
기존화학 물질: KE-34559

화학 및 산업

용도 및 제조

General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-: ACTIVE

응용 분야

용도3,5,5-Trimethylhexanoic acid, is an important organic intermediate. It is also used as an an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.