3,5,5-트리메틸-1-헥산올
3,5,5-Trimethyl-1-hexanol
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기본 정보
- CAS
3452-97-9- 표준 SMILES
CC(CCO)CC(C)(C)C- InChIKey
BODRLKRKPXBDBN-UHFFFAOYSA-N- 분자식
- C9H20O
- 평균 분자량
- 144.25 g/mol
- 단동위원소 질량
- 144.15141526
개요
3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.
이름 및 식별자
- 우선 이름
- 3,5,5-Trimethyl-1-hexanol
- IUPAC
- 3,5,5-trimethylhexan-1-ol
- 현지명
- 3,5,5-트리메틸-1-헥산올
- 영어명
- 3,5,5-Trimethyl-1-hexanol
- 분자식
- C9H20O
- 분자량
- 144.25
이름 및 동의어
3,5,5-Trimethylhexan-1-ol3,5,5-Trimethyl-1-hexanol3452-97-9Nonylol3,5,5-Trimethylhexanol1-Hexanol, 3,5,5-trimethyl-3,5,5-Trimethylhexyl alcoholTrimethylhexyl alcoholFEMA No. 3324DTXSID7029661O5KUD6I57KNSC-83151
이름 더 보기
3,5,5-트리메틸-1-헥산올트리메틸-3,5,5,헥사놀-13,5,5-트라이메틸-1-헥산올1-헥산올, 3,5,5-트라이메틸-3,5,5-트라리메틸헥실 알코올3,5,5-트라이메틸 헥산올3,5,5'-트라이메틸-1-헥산올3,5,5-트라이메틸헥산-1-올i-노닐 알코올TMH노나놀노닐올알파오 920ISONONANOLFEMA 3324Trimethyl-1-hexanol3,5,5-TRIMETHYL HEXANOLi-nonylNsc97226
NSC-97226DTXCID309661RefChem:91303222-376-7i-Nonyl alcoholMFCD00036138NSC 83151NSC 97226
데이터베이스 식별자
- CAS
3452-97-9- PubChem CID
- 18938
- DTXSID
DTXSID7029661- ChEMBL
CHEMBL3187919- ChEBI
CHEBI:178388- UNII
- O5KUD6I57K
- EC Number
- 222-376-7
- Nikkaji
- J142.877B
물성
구조 계산 물성보충 중
- XLogP
- 3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 81.2
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
SolventsSolvents -> Alcohols (<C12)
CosmeticsSolvent
FragrancesFragrance Ingredient (3,5,5-Trimethyl-1-hexanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
Relative density (water = 1): 0.83
0.835 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Solubility in water at 20 °C: none
insoluble in water; soluble in alcohol, acetone and ether
(in ethanol)
Flash Point93 °C o.c.
Boiling Point
193-202 °C
142 °C (150 mm Hg)
Melting Point-70 °C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.9% (24 of 838) of reports.
Warning
H315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P260, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 838 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]
유해성 정보
Regulatory Information
Chemical: 1-Hexanol, 3,5,5-trimethyl-
1-Hexanol, 3,5,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol, 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: 25-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5418
3,5,5-Trimethylhexan-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible. Above 93 °C explosive vapour/air mixtures may be formed.
Hazards Summary
A skin and eye irritant; Vapor causes skin, eye, and respiratory tract irritation; Chronic exposure may cause liver and kidney injury; [ICSC] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Prolonged or repeated ingestion exposure may cause organ injury; [Sigma-Aldrich MSDS] See Diisobutyl carbinol.
Chemical DangersReacts with strong oxidants, inorganic acids, aldehydes, alkene oxides and acid anhydrides. Reacts with rubber and PVC.
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesUsed as a closed system intermediate for plasticizers and esters; [OECD SIDS: 3,5,5-Trimethyl-1-hexanol - 2002] Used as a flavoring agent; [FDA]
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesOther
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Solvent
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1-Hexanol, 3,5,5-trimethyl-: ACTIVE
응용 분야
출처Reported found in black currants (buds) and crab.
용도3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food.
일반 설명3,5,5-Trimethyl-1-hexanol is a branched chain saturated alcohol that is commonly used as a fragrance ingredient. It occurs naturally in Lycii fructus.
제조 방법
생산 방법3,5,5-Trimethylhexanol is prepared from diisobutene by the oxo process. This alcohol is also a minor component of isononyl alcohol.
By oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.
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