CAS 36727-29-4 3,5,5-Trimethylhexanoyl chloride (HCID 161929)

名称と識別子

優先名称: 3,5,5-Trimethylhexanoyl chloride
IUPAC: 3,5,5-trimethylhexanoyl chloride
現地名: 3,5,5-トリメチルヘキサノイルクロリド
英語名: 3,5,5-Trimethylhexanoyl chloride
分子式: C9H17ClO
分子量: 176.68

名称と別名

3,5,5-Trimethylhexanoyl chlorideIsononanoic acid chlorideHexanoyl chloride, 3,5,5-trimethyl-DTXSID0049284EINECS 253-168-4UNII-Z2J193VP5MZ2J193VP5MDTXCID9029140EC 253-168-4Hexanoylchloride,3,5,5-trimethyl-3,5,5-trimethylhexanoic acid chloride2,4,4-TRIMETHYLHEXANOYL CHLORIDE

名称をさらに表示

3,5,5-トリメチルヘキサノイルクロリド3,5,5-トリメチルヘキサン酸クロリド3,5,5-トリメチルヘキサノイルクロリド3,5,5-トリメチルカプロン酸クロリド3,5,5-トリメチルヘキサノイルクロライド塩化物3，5，5-トリメチルヘキサノイル＝クロリド3,5,5-トリメチルヘキサノイルクロライドINCLISONONANOYL CHLORIDESKL1275Isonyl chlorideIsononanyl chlorideLSONONANOYL CHLORIDEIsononanoyi chlorideIsononansure Chloride

RefChem:91309253-168-4GEKPNPPFAYJZRD-UHFFFAOYSA-N36727-29-43,5,5-TrimethylhexanoylchlorideMFCD00044028SCHEMBL82660CHEMBL3188000

データベース識別子

CAS: 36727-29-4
PubChem CID: 161929
DTXSID: DTXSID0049284
ChEMBL: CHEMBL3188000
UNII: Z2J193VP5M
EC Number: 253-168-4
Nikkaji: J208.996C

物性

構造計算による物性

XLogP: 3.8
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 135

実験および物理化学的性質

Physical DescriptionLiquid

物理化学的性質

沸点: 188 · 188-190 °C (lit.)
比重(密度): 0.93 g/mL · 0.93 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.436(lit.)
闪点: 284 °F · 284 °F
外見: clear liquid
色: Colorless to Light yellow
比重: 0.94 · 0.940
InChI: InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKey: GEKPNPPFAYJZRD-UHFFFAOYSA-N
SMILES: C(Cl)(=O)CC(C)CC(C)(C)C
CAS データベース: 36727 · 36727-29-4(CAS DataBase Reference)
EPAの化学物質情報: 3 · Hexanoyl chloride, 3,5,5-trimethyl- (36727-29-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H290 (98.7%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 153 reports by companies from 7 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: Hexanoyl chloride, 3,5,5-trimethyl-

Hexanoyl chloride, 3,5,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoyl chloride, 3,5,5-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 18-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/13160

Other Safety InformationIMAP assessments - Hexanoyl chloride, 3,5,5-trimethyl-: Human health tier I assessment

Hazard Classes and CategoriesMet. Corr. 1 (98.7%)

安全データ

wgk: 1
tsca: TSCA listed
rtecs: MP4560000
ridadr: 3389
毒性: rat,LC50,inhalation,240ppm/4H (240ppm),SKIN AND APPENDAGES (SKIN): HAIR: OTHERGASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDSBEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. OTS0539748,
hs_code: 2915.90.5010
risk_code: 14-20-34-52/53-43-35-26-22
消防法: 危-4-3-III
hazard_code: C,T+
safety_code: 26-27-36/37/39-45-61
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 1 InhalationAcute Tox. 4 OralAquatic Chronic 3Met. Corr. 1Skin Corr. 1ASkin Sens. 1
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

用途と製造

U.S. Production2023: 250,000 - <550,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Hexanoyl chloride, 3,5,5-trimethyl-: ACTIVE

応用分野 · 2 件

使用3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) may be used:As a reagent in the synthesis of barbituric acid analogs As a starting material in the synthesis of α-N-fattyacyl colistin nonapeptide derivative.As a reactant in the synthesis of 3,5,5-trimethylhexanamide.

一般的な説明3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) is an acid chloride. Its has been reported to be synthesized by the chlorination of isononanoic acid with thionyl chloride.