基本情報
- 標準SMILES
CC(CCO)CC(C)(C)C- InChIKey
BODRLKRKPXBDBN-UHFFFAOYSA-N- 分子式
- C9H20O
- 平均分子量
- 144.25 g/mol
- 単同位体質量
- 144.15141526
概要
3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.
名称と識別子
- 優先名称
- 3,5,5-Trimethyl-1-hexanol
- IUPAC
- 3,5,5-trimethylhexan-1-ol
- 現地名
- 3,5,5-トリメチル-1-ヘキサノール
- 英語名
- 3,5,5-Trimethyl-1-hexanol
- 分子式
- C9H20O
- 分子量
- 144.25
名称と別名
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
名称をさらに表示
3,5,5-トリメチル-1-ヘキサノールノニロール２，２，４－トリメチルヘキサノール3，5，5トリメチル1ヘキサノ-ル3,5,5-トリメチルヘキサノール２，２，４トリメチルヘキサノル3,5,5-トリメチルヘキシルアルコール3,5,5-トリメチルヘキサン-1-オールISONONANOLFEMA 3324Trimethyl-1-hexanol3,5,5-TRIMETHYL HEXANOLi-nonylNsc97226
NSC-97226DTXCID309661RefChem:91303222-376-7i-Nonyl alcoholMFCD00036138NSC 83151NSC 97226
データベース識別子
- CAS
3452-97-9- PubChem CID
- 18938
- DTXSID
DTXSID7029661- ChEMBL
CHEMBL3187919- ChEBI
CHEBI:178388- UNII
- O5KUD6I57K
- EC Number
- 222-376-7
- Nikkaji
- J142.877B
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 4
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 81.2
実験および物理化学的性質
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
Vapor DensityRelative vapor density (air = 1): 5.0
物理化学的性質
- 融点
- 6.15 °C · 6.15°C (estimate)
- 沸点
- 193 · 193-194 °C (lit.)
- 比重(密度)
- 0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
- 蒸気圧
- 2 hPa · 2hPa at 20℃
- 屈折率
- 20 · n20/D 1.432(lit.)
- FEMA
- 3324 · 3324 | 3,5,5-TRIMETHYL-1-HEXANOL
- 闪点
- 178 °F · 178 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- clear liquid
- 酸解離定数(Pka)
- 15.13 · 15.13±0.10(Predicted)
- 色
- Colorless to Almost colorless
- 臭い (Odor)
- 10 %。雑草のような花のような土のようなアルデヒドの干し草のわらの葉の匂い · ジプロピレングリコール中10.00%。雑草のような花のような土のようなアルデヒドの干し草のわらの葉の匂い
- においのタイプ
- 緑
- 由来生物
- synthetic
- 水溶解度
- 450.1 mg/L · 450.1mg/L(20℃)
- JECFA Number
- 268 · 268
- Henry's Law Constant
- 4.1 · 4.1×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- 化粧品成分の機能
- 溶媒香料
- InChI
- 1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
- InChIKey
- BODRLKRKPXBDBN-UHFFFAOYSA-N
- SMILES
- CC(CCO)CC(C)(C)C
- LogP
- 3.7 at · 3.7 at 25℃
- CAS データベース
- 3452 · 3452-97-9(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1-Hexanol, 3,5,5-trimethyl-(3452-97-9)
- EPAの化学物質情報
- 3 · 3,5,5-Trimethyl-1-hexanol (3452-97-9)
化学的性質
化学的特性Colorless liquid. Insoluble in water. Combustible.
安全と法規制
GHS分類
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]
危険有害性情報
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.
Physical DangersThe vapour is heavier than air.
Hazard Classes and Categories
Skin Irrit. 2 (69.7%)
Flammable liquids - Category 4
Hazardous to the aquatic environment (Acute) - Category 2
安全と保護具
Fire FightingUse foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Artificial respiration may be needed.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Give a slurry of activated charcoal in water to drink. Rest. Refer for medical attention .
Safe StorageSeparated from incompatible materials. See Chemical Dangers. Ventilation along the floor.
Spillage Disposal
Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT let this chemical enter the environment. Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance.
Eye PreventionWear safety goggles or face shield.
Fire PreventionNO open flames. NO contact with hot surfaces. Above 93 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskA harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Long Term ExposureThe substance may have effects on the liver and kidneys.
Effects of Short Term ExposureThe substance is irritating to the eyes and skin. The vapour is irritating to the eyes, skin and respiratory tract.
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour and by ingestion.
Signs and Symptoms
Cough. Sore throat.
Redness. Roughness.
Redness. Pain.
Nausea. Vomiting.
ICSC Environmental DataThis substance may be hazardous to the environment. Special attention should be given to water quality.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- PRTR法
- 第一種指定化学物質
- hs_code
- 29051990
- risk_code
- 36-51/53-52/53-22-36/38
- 化審法
- (2)-217
- 消防法
- 危-4-3-III
- hazard_code
- Xn,N,Xi
- safety_code
- 26-61-24/25
- hazard_class
- 9
- packing_group
- III
- 環境リスク評価
- 3,5,5-トリメチル-1-ヘキサノール(3452-97-9)
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT RE 2 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
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
応用分野
用途可塑剤(DNP、DINP、DINAなど)香料?溶剤?界面活性剤原料
用途溶剤、可塑剤原料。
天然物の起源Reported found in black currants (buds) and crab.
使用3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food.
一般的な説明3,5,5-Trimethyl-1-hexanol is a branched chain saturated alcohol that is commonly used as a fragrance ingredient. It occurs naturally in Lycii fructus.
調製方法
3,5,5-Trimethylhexanol is prepared from diisobutene by the oxo process. This alcohol is also a minor component of isononyl alcohol.
製造方法By oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.
上流・下流製品情報
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