3,5,5-Trimethylhexanoyl chloride (HCID 161929)

이름 및 식별자

우선 이름: 3,5,5-Trimethylhexanoyl chloride
IUPAC: 3,5,5-trimethylhexanoyl chloride
현지명: 3,5,5-트리메틸헥사노일 염화물
영어명: 3,5,5-Trimethylhexanoyl chloride
분자식: C9H17ClO
분자량: 176.68

이름 및 동의어

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

이름 더 보기

3,5,5-트리메틸헥사노일염화물3,5,5-트리메틸헥사노일염화물(3,5,5-TRIMETHYLHEXANOYLCHLORIDE)3,5,5-트리메틸헥사노일클로라이드INCLISONONANOYL CHLORIDESKL1275Isonyl chlorideIsononanyl chlorideLSONONANOYL CHLORIDEIsononanoyi chlorideIsononansure Chloride

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 135

실험 및 물리화학적 성질

Physical DescriptionLiquid

물리화학적 성질

끓는 점: 188 · 188-190 °C (lit.)
밀도: 0.93 g/mL · 0.93 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.436(lit.)
인화점: 284 °F · 284 °F
물리적 상태: 투명한 액체
색상: 무색~연황색
Specific Gravity: 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
EPA: 3 · Hexanoyl chloride, 3,5,5-trimethyl- (36727-29-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: MP4560000
ridadr: 3389
독성: 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 번호: 2915.90.5010
risk_code: 14-20-34-52/53-43-35-26-22
hazard_code: C,T+
safety_code: 26-27-36/37/39-45-61
포장분류: III
위험 등급: 8
기존화학 물질: KE-34570
Hazard Classifications: Acute Tox. 1 InhalationAcute Tox. 4 OralAquatic Chronic 3Met. Corr. 1Skin Corr. 1ASkin Sens. 1
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

용도 및 제조

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

Industry UsesIntermediate

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

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

응용 분야 · 2건

용도3,5,5-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.

일반 설명3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) is an acid chloride. Its has been reported to be synthesized by the chlorination of isononanoic acid with thionyl chloride.