Grundinformationen
- Standard-SMILES
CC(CCO)CC(C)(C)C- InChIKey
BODRLKRKPXBDBN-UHFFFAOYSA-N- Summenformel
- C9H20O
- Durchschnittliche Molmasse
- 144,25 g/mol
- Monoisotopische Masse
- 144,15141526
Überblick
3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.
Namen und Bezeichner
- Bevorzugter Name
- 3,5,5-Trimethyl-1-hexanol
- IUPAC
- 3,5,5-trimethylhexan-1-ol
- Lokaler Name
- 3,5,5-Trimethylhexan-1-ol
- Englischer Name
- 3,5,5-Trimethyl-1-hexanol
- Summenformel
- C9H20O
- Molmasse
- 144.25
Namen und Synonyme
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
Weitere Namen anzeigen
ISONONANOLFEMA 3324Trimethyl-1-hexanol3,5,5-TRIMETHYL HEXANOLi-nonylNsc97226
NSC-97226DTXCID309661RefChem:91303222-376-7i-Nonyl alcoholMFCD00036138NSC 83151NSC 97226
Datenbank-Bezeichner
- CAS
3452-97-9- PubChem CID
- 18938
- DTXSID
DTXSID7029661- ChEMBL
CHEMBL3187919- ChEBI
CHEBI:178388- UNII
- O5KUD6I57K
- EC Number
- 222-376-7
- Nikkaji
- J142.877B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 81,2
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Schmelzpunkt
- 6.15 °C · 6.15°C (estimate)
- Siedepunkt
- 193 · 193-194 °C (lit.)
- Dichte
- 0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
- Dampfdruck
- 2 hPa · 2hPa at 20℃
- Brechungsindex
- 20 · n20/D 1.432(lit.)
- FEMA
- 3324 · 3324 | 3,5,5-TRIMETHYL-1-HEXANOL
- Flammpunkt
- 178 °F · 178 °F
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- clear liquid
- pka
- 15.13 · 15.13±0.10(Predicted)
- Farbe
- Colorless to Almost colorless
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. grassy green weedy floral earthy aldehydic hay straw leaf
- Geruchsart
- green
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 450.1 mg/L · 450.1mg/L(20 ºC)
- JECFA Number
- 268 · 268
- Henry's Law Constant
- 4.1 · 4.1×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- Kosmetik-Inhaltsstoffe Funktionen
- SOLVENTFRAGRANCE
- 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 Datenbank
- 3452 · 3452-97-9(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1-Hexanol, 3,5,5-trimethyl-(3452-97-9)
- EPA chemische Informationen
- 3 · 3,5,5-Trimethyl-1-hexanol (3452-97-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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]
Gefahrenhinweise
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
Sicherheit und Schutzausrüstung
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.
Toxikologische Informationen
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.
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29051990
- risk_code
- 36-51/53-52/53-22-36/38
- hazard_code
- Xn,N,Xi
- safety_code
- 26-61-24/25
- hazard_class
- 9
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT RE 2 Oral
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
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
Anwendungen
OccurrenceReported found in black currants (buds) and crab.
Verwenden3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food.
Darstellung
synthetischeBy oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
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]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
湖北云镁科技有限公司027-59206672 18995657604 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
江苏豪隆化工有限公司0513-89083520 13328092525 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
江西瑞威尔生物科技有限公司18502762009 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
济南世纪通达化工有限公司15153132128 15153132128 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
ZHEJIANG JIUZHOU CHEM CO., LTD+86-0576225566889 +86-13454675544 · [email protected]；[email protected]；[email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
安徽科迪达化工有限公司0554-2106669 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
北京禾兴源科技有限公司18511709189 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568
南京皓创佳荣新材料有限公司133-57705004 13813022170 · [email protected]
湖北川合化工有限公司187-7130-7593 18672969259 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
艾万拓威达优尔国际贸易(上海)有限公司400-821-8006 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
舟山广兴化学有限公司15698059122 15698059122 · [email protected]
Zugehörige Reaktionen
10
Verknüpfte Notizen
Wird geladen…