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

概要

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

名称と識別子

優先名称: 3,5,5-Trimethylhexanoic acid
IUPAC: 3,5,5-trimethylhexanoic acid
現地名: 3,5,5-トリメチルヘキサン酸
英語名: 3,5,5-Trimethylhexanoic acid
分子式: C9H18O2
分子量: 158.24

名称と別名

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

名称をさらに表示

3,5,5-トリメチルヘキサン酸3,3,5-トリメチルヘキサン酸３，５，５トリメチルカプロン酸3,5,5-トリメチルヘキサン酸>95%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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.8
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 133

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

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

Vapor Pressure0.23 [mmHg]

Physical DescriptionLiquid; [IUCLID]

物理化学的性質

融点: -70 °C · -70°C
沸点: 121 °C · 121 °C (10 mmHg)
比重(密度): 0 · 0,91 g/cm3
蒸気圧: 0.46 Pa · 0.46Pa at 20℃
屈折率: 1.4278 · 1.4278-1.4298
闪点: 125 °C · 125°C
貯蔵温度: Store at room temperature
溶解性: 通常の有機溶剤と混和します。
酸解離定数(Pka): 4.8 · 4.80±0.10(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
水溶解度: 700 mg/L · 700mg/L at 20℃
BRN: 1749506 · 1749506
安定性: 安定。反応性金属、強力な酸化剤とは相容れない。
LogP: 3.2 at · 3.2 at 25℃
CAS データベース: 3302 · 3302-10-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5,5-Trimethylhexanoic acid(3302-10-1)
EPAの化学物質情報: 3 · 3,5,5-Trimethylhexanoic acid (3302-10-1)

化学的性質

化学的特性colourless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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%)

毒性情報

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.

安全データ

tsca: TSCA listed
ridadr: 3265
hs_code: 2915907098
risk_code: 36/37/38
化審法: (2)-608
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 24/25
hazard_class: 8
packing_group: III

化学と産業

用途と製造

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

応用分野

使用3,5,5-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.