3,5,5-Trimethyl-1-hexanol

Basic Information

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CAS Number

3452-97-9

Molecular Formula

C9H20O

Molecular Weight

144.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Hydrocarbons

Basic Physical Properties

Melting Point

6.15°C (estimate)

Boiling Point

193°C

Refractive Index

n20/D 1.432(lit.)

SMILES

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CC(C)(C)CC(C)CCO

InChI

InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

InChIKey

BODRLKRKPXBDBN-UHFFFAOYSA-N

LogP

2.441100000000001

Topological Polar Surface Area

20.23 Å²

Hydrogen Bond Donor/Acceptor

1 / 1

Complexity

81.2

Safety Information

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Hazard Statement

H227 Combustible liquid
Flammable liquids

H302 Harmful if swallowed
Acute toxicity, oral

H313 May be harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

H373 Causes damage to organs through prolonged or repeated exposure
Specific target organ toxicity, repeated exposure

H401 Toxic to aquatic life
Hazardous to the aquatic environment, acute hazard

Hazard Class

Class 9 Class 9

Synonyms & References

English

3,5,5-Trimethylhexan-1-ol
3.5.5-Trimethyl-1-hexanol
(RS)-3,5,5-trimethylhexan-1-ol
1-Hexanol,3,5,5-trimethyl
1-Hexanol,5,5-trimethyl
3,5,5-Trimethyl-1-hexanol
3,5,5-trimethyl-hexan-1-ol
3,5,5-trimethyl-hexanol
3,5,5-Trimethylhexyl Alcohol
3,5-Trimethyl-1-hexanol
3,5-Trimethylhexanol
DSSTox_CID_9661
Nonylol
rac-(5R)-3,5,5-trimethylhexan-1-ol
3,5,5-Trimethylhexanol
NSC 83151
NSC 97226
i-Nonyl alcohol
1-Hexanol, 3,5,5-trimethyl-
3,5,5-trimethyl hexanol
BODRLKRKPXBDBN-UHFFFAOYSA-N
1-Hexanol,5,5-trimethyl-
DSSTox_RID_78799
DSSTox_GSID_29661
Trimethylhexyl alcohol
Caswell No. 892A
FEMA No. 3324
EPA Pesticide Chemical Code 492200
(+/-)-3,5,5-Trimethyl
3,5,5-Trimethylhexyl alcohol

MDL Number

MFCD00036138

FAQ

What regulatory guidelines apply to 3,5,5-Trimethyl-1-hexanol (CAS: 3452-97-9)?

3,5,5-Trimethyl-1-hexanol (CAS: 3452-97-9) falls under the European Chemicals Agency (ECHA) Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) regulation. It is also classified and labeled according to the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), which includes precautionary statements regarding health, environmental, and physical hazards. Additionally, the U.S. Food and Drug Administration (FDA) and Environmental Protection Agency (EPA) have specific guidelines for the use and handling of this compound, particularly in pharmaceutical and industrial applications.

Are there alternatives to 3,5,5-Trimethyl-1-hexanol in synthesis?

For synthesis purposes, 3,5,5-Trimethyl-1-hexanol (CAS: 3452-97-9) can be replaced by similar compounds such as 1-hexanol or other 3,5,5-trimethyl isomers depending on the specific reaction requirements. Isomers like 3,5,5-trimethyl-2-hexanol may also serve as viable alternatives. Other reagents like alcohols with different functional groups can also be considered based on the desired properties and reactivity in the synthesis process.

What is the market or research trend for 3,5,5-Trimethyl-1-hexanol?

The market for 3,5,5-Trimethyl-1-hexanol (CAS: 3452-97-9) is driven by its use in fragrance and flavor industries, as well as in pharmaceuticals and cosmetics. Research trends indicate a growing interest in its application in natural product chemistry and biotechnology due to its potential in synthesizing complex molecules. Market trends also show a focus on sustainability and eco-friendliness, with increasing demand for green chemistry approaches and biodegradable products.

How should waste containing 3,5,5-Trimethyl-1-hexanol be handled?

Waste containing 3,5,5-Trimethyl-1-hexanol (CAS: 3452-97-9) should be collected in a sealed, leak-proof container and stored in a cool, well-ventilated area away from sources of ignition. Prior to disposal, ensure the waste is neutralized and all residues are removed. For large quantities or specialized waste, professional waste disposal services should be contacted. Incineration is another option, but it must be conducted in an environmentally controlled incinerator. Always follow local regulations and guidelines for hazardous waste disposal to prevent environmental contamination.