ChemicalBook Product Catalog Chemical Reagents Organic reagents Fatty alcohols 3,5,5-Trimethyl-1-hexanol

3,5,5-Trimethyl-1-hexanol

Product Name3,5,5-Trimethyl-1-hexanol
CAS3452-97-9
MFC9H20O
MW144.25
EINECS222-376-7
MOL File3452-97-9.mol

Chemical Properties

Melting point	6.15°C (estimate)
Boiling point	193-194 °C (lit.)
Density	0.824 g/mL at 25 °C (lit.)
vapor pressure	2hPa at 20℃
FEMA	3324 \| 3,5,5-TRIMETHYL-1-HEXANOL
refractive index	n20/D 1.432(lit.)
Flash point	178 °F
storage temp.	Sealed in dry,Room Temperature
pka	15.13±0.10(Predicted)
form	clear liquid
color	Colorless to Almost colorless
Odor	at 10.00 % in dipropylene glycol. grassy green weedy floral earthy aldehydic hay straw leaf
Odor Type	green
biological source	synthetic
Water Solubility	450.1mg/L(20 ºC)
JECFA Number	268
Henry's Law Constant	4.1×10^-2 mol/(m³Pa) at 25℃, Yaws (2003)
Cosmetics Ingredients Functions	SOLVENT FRAGRANCE
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 25℃
CAS DataBase Reference	3452-97-9(CAS DataBase Reference)
NIST Chemistry Reference	1-Hexanol, 3,5,5-trimethyl-(3452-97-9)
EPA Substance Registry System	3,5,5-Trimethyl-1-hexanol (3452-97-9)

Safety Information

Hazard Codes	Xn,N,Xi
Risk Statements	36-51/53-52/53-22-36/38
Safety Statements	26-61-24/25
RIDADR	UN 3082 9/PG 3
WGK Germany	2
TSCA	TSCA listed
HazardClass	9
PackingGroup	III
HS Code	29051990
Storage Class	10 - Combustible liquids
Hazard Classifications	Aquatic Chronic 2 Eye Irrit. 2 Skin Irrit. 2 STOT RE 2 Oral

MSDS

Provider	Language
SigmaAldrich	English

Usage And Synthesis

Chemical Properties

3,5,5–1-Trimethyl-1-hexanol has a strong, oily-herbaceous odor. It becomes sweet on dilution.

Chemical Properties

Colorless liquid. Insoluble in water. Combustible.

Occurrence

Reported found in black currants (buds) and crab.

Uses

3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food.

Uses

Synthetic lubricants, additives to lubricating oils, wetting agent, softener in manufacture of various plastics, disinfectants and germicides.

Production Methods

3,5,5-Trimethylhexanol is prepared from diisobutene by the oxo process. This alcohol is also a minor component of isononyl alcohol.

Preparation

By oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.

Definition

ChEBI: 3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.

Aroma threshold values

Aroma characteristics at 5.0%: green, floral, herbal, cooling, camphoreous, woody, melon and berry.

Taste threshold values

Taste characteristics at 10 ppm: green, cooling, herbal, woody, musty, berry, melon, with minty nuances.

General Description

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.

Flammability and Explosibility

Not classified

References

[1] Synthetic Communications, 2014, vol. 44, # 2, p. 280 - 288
[2] Patent: WO2004/26800, 2004, A1. Location in patent: Page 5; 6
[3] Patent: US2004/15007, 2004, A1. Location in patent: Page 5
[4] Patent: WO2006/136471, 2006, A1. Location in patent: Page/Page column 25-26

3,5,5-Trimethyl-1-hexanol

Chemical Properties

Safety Information

MSDS

Usage And Synthesis

Preparation Products And Raw materials

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3,5,5-Trimethyl-1-hexanol manufacturers

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