Basic information
- CAS
3452-97-9- Standard SMILES
CC(CCO)CC(C)(C)C- InChIKey
BODRLKRKPXBDBN-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Overview
3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.
Names & identifiers
- Preferred name
- 3,5,5-Trimethyl-1-hexanol
- IUPAC
- 3,5,5-trimethylhexan-1-ol
- English name
- 3,5,5-Trimethyl-1-hexanol
- Molecular formula
- C9H20O
- Molecular weight
- 144.25
Names & synonyms
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
Show more names
ISONONANOLFEMA 3324Trimethyl-1-hexanol3,5,5-TRIMETHYL HEXANOLi-nonylNsc97226
NSC-97226DTXCID309661RefChem:91303222-376-7i-Nonyl alcoholMFCD00036138NSC 83151NSC 97226
Database identifiers
- CAS
3452-97-9- PubChem CID
- 18938
- DTXSID
DTXSID7029661- ChEMBL
CHEMBL3187919- ChEBI
CHEBI:178388- UNII
- O5KUD6I57K
- EC Number
- 222-376-7
- Nikkaji
- J142.877B
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 81.2
Experimental & physicochemical properties
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
Physicochemical properties
- Melting point
- 6.15 °C · 6.15°C (estimate)
- Boiling point
- 193 · 193-194 °C (lit.)
- Density
- 0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
- vapor pressure
- 2 hPa · 2hPa at 20℃
- refractive index
- 20 · n20/D 1.432(lit.)
- FEMA
- 3324 · 3324 | 3,5,5-TRIMETHYL-1-HEXANOL
- FLAVIS Number
- 2.055 · 02.055 | 3,5,5-Trimethylhexan-1-ol
- Flash point
- 178 °F · 178 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 15.13 · 15.13±0.10(Predicted)
- color
- Colorless to Almost colorless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. grassy green weedy floral earthy aldehydic hay straw leaf
- Odor Type
- green
- biological source
- synthetic
- Water Solubility
- 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)
- Cosmetics Ingredients Functions
- 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 DataBase Reference
- 3452 · 3452-97-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3,5,5-TRIMETHYL-1-HEXANOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 KUD6I57K · O5KUD6I57K
- NIST Chemistry Reference
- 1 · 1-Hexanol, 3,5,5-trimethyl-(3452-97-9)
- EPA Substance Registry System
- 3 · 3,5,5-Trimethyl-1-hexanol (3452-97-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H373-H411
- Precautionary statements
- 260 · P260-P264-P273-P302+P352-P305+P351+P338-P314
- Hazard Codes
- Xn,N,Xi
- Risk Statements
- 36 · 36-51/53-52/53-22-36/38
- Safety Statements
- 26 · 26-61-24/25
- RIDADR
- 3082 · UN 3082 9/PG 3
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29051990 · 29051990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Eye · Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT RE 2 Oral
- REACH Registrations
- Active
Safety & regulation
GHS classification
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]
Hazard information
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
Safety & protection
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.
Toxicology
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.
Safety data
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29051990
- risk_code
- 36-51/53-52/53-22-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08,GHS09
- hazard_code
- Xn,N,Xi
- safety_code
- 26-61-24/25
- hazard_class
- 9
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H315-H319-H373-H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT RE 2 Oral
- Precautionary statements
- P260-P264-P273-P302+P352-P305+P351+P338-P314
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
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
Applications
OccurrenceReported found in black currants (buds) and crab.
Uses3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food.
UsesSynthetic lubricants, additives to lubricating oils, wetting agent, softener in manufacture of various plastics, disinfectants and germicides.
General Description3,5,5-Trimethyl-1-hexanol is a branched chain saturated alcohol that is commonly used as a fragrance ingredient. It occurs naturally in Lycii fructus.
Preparation methods
PreparationBy oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: 3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.
Related reactions
10 records
Compound notes
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