CAS 57706-88-4 Tetrahydrolinalool (HCID 6548)

기본 정보

CAS: 57706-88-4
표준 SMILES: CCC(C)(O)CCCC(C)C
InChIKey: DLHQZZUEERVIGQ-UHFFFAOYSA-N
분자식: C10H22O
평균 분자량: 158.28 g/mol
단동위원소 질량: 158.16706532

개요

3,7-dimethyl-3-octanol is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a medium-chain fatty alcohol, a tertiary alcohol and an alkyl alcohol.

이름 및 식별자

우선 이름: Tetrahydrolinalool
IUPAC: 3,7-dimethyloctan-3-ol
현지명: 테트라하이드로리날롤
영어명: TETRAHYDROLINALOOL
분자식: C10H22O
분자량: 158.28

이름 및 동의어

3,7-Dimethyloctan-3-olTETRAHYDROLINALOOL78-69-33,7-Dimethyl-3-octanol3-Octanol, 3,7-dimethyl-Linalool tetrahydride2,6-Dimethyl-6-octanolFEMA No. 3060DTXSID7029110UM4XS5M134NSC-128151DTXCID409110

이름 더 보기

테트라하이드로리날롤3-OCTANOL, 3,7-DIMETHYLFEMA 3060TETRAHYDROLINALOOL(SG)

CHEBI:84242RefChem:188688201-133-9260-912-13,7-Dimethyloctanol-3TETRAHYDRO LINALOOL57706-88-4NSC 128151

데이터베이스 식별자

CAS: 57706-88-4、78-69-3
PubChem CID: 6548
DTXSID: DTXSID7029110
ChEMBL: CHEMBL3183871
ChEBI: CHEBI:84242
UNII: UM4XS5M134
EC Number: 201-133-9、260-912-1
Nikkaji: J354I

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 5
무거운 원자 수: 11
형식 전하: 0
복잡도: 99

실험 및 물리화학적 성질

SolventsSolvents -> Alcohols (<C12)

FragrancesFragrance Ingredient (Tetrahydrolinalool) -> IFRA transparency List

LogP3.540

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.823-0.829

Flavoring AgentsEU Flavoring substances

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 7.6% (139 of 1832) of reports.

Warning

H315 (92.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1832 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Regulatory Information · 4건

Chemical: 3-Octanol, 3,7-dimethyl-

3-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Octanol, 3,7-dimethyl- 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)

REACH registered substance: 3,7-dimethyloctan-3-ol (EC: 201-133-9)

3,7-Dimethyl-3-octanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

A moderate skin and eye irritant; Causes primary irritation in dermal lethal-dose studies of rabbits; Causes somnolence in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 3건

Skin Irrit. 2 (92.4%)

Flammable liquids - Category 4

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

Carcinogen Classification

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Uses · 1건

Used to make odor agents and in commercial/consumer polishes, sanitation products, soaps, and detergents; [EPA ChAMP: Hazard Characterization: Terpenoid Tertiary Acohols and Related Esters - 2010] Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA]

U.S. Production2023: 4,000,000 - <5,500,000 lb

Consumer UsesOther

Industry UsesFragrance

Household ProductsInformation on 177 consumer products that contain Tetrahydrolinalool in the following categories is provided:

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

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