3,5,5-三甲基己醇

Description

3,5,5-trimethyl-1-hexanol is identified by CAS 3452-97-9, molecular formula C9H20O and molecular weight 144.15 g/mol. UNII O5KUD6I57K; ChEBI 178388; InChIKey BODRLKRKPXBDBN-UHFFFAOYSA-N. Boiling Point: 193-202 °C; Boiling Point: 142 °C (150 mm Hg); Melting Point: -70 °C.

Identification

CAS Registry Number	3452-97-9
PubChem CID	18938
Molecular formula	C9H20O
Molecular weight	144.15 g/mol
IUPAC name	3,5,5-trimethylhexan-1-ol
InChIKey	BODRLKRKPXBDBN-UHFFFAOYSA-N
UNII (FDA)	O5KUD6I57K
ChEBI ID	CHEBI:178388
FEMA number	3324
JECFA number	268

Computed Descriptors

Molecular Weight	144.25
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	144.151415257
Monoisotopic Mass	144.151415257
Topological Polar Surface Area	20.2
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Boiling Point	193-202 °C
Boiling Point	142 °C (150 mm Hg)
Melting Point	-70 °C
Flash Point	93 °C o.c.
Density	0.835 (20 °C/20 °C)
Vapor Pressure	0.3 [mmHg]
Refractive Index	1.435

Physical description & handling notes

• Liquid
• Colorless liquid; [ICSC]
• COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
• colourless, to yellow oily liquid or solid with a strong, oily, herbaceous odour
• Solubility in water at 20 °C: none
• insoluble in water; soluble in alcohol, acetone and ether

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	2.9% (24 / 838)

GHS Hazard Classification

GHS notification summary	2.9% (24 / 838)
Reported hazard statements	H315 (69.7%), H319 (64.3%), H373 (72%), H412 (27.4%), H401, H227, H302, H313

Documented Uses

• Used as a closed system intermediate for plasticizers and esters; [OECD SIDS: 3,5,5-Trimethyl-1-hexanol - 2002] Used as a flavoring agent; [FDA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 2022: 1,000,000 - <8,500,000 lb
• Soap, Cleaning Compound, and Toilet Preparation Manufacturing
• 1-Hexanol, 3,5,5-trimethyl-: ACTIVE

Synonyms

3,5,5-Trimethylhexan-1-ol; 3,5,5-Trimethyl-1-hexanol; 3452-97-9; Nonylol; 3,5,5-Trimethylhexanol; 1-Hexanol, 3,5,5-trimethyl-; 3,5,5-Trimethylhexyl alcohol; Trimethylhexyl alcohol; FEMA No. 3324; DTXSID7029661; O5KUD6I57K; NSC-83151; NSC-97226; DTXCID309661; RefChem:91303; 222-376-7

Frequently Asked Questions

What are the CAS number and molecular formula of 3,5,5-trimethyl-1-hexanol?

CAS 3452-97-9; molecular formula C9H20O; molecular weight 144.15 g/mol.

What other names is 3,5,5-trimethyl-1-hexanol known by?

3,5,5-Trimethylhexan-1-ol, 3,5,5-Trimethyl-1-hexanol, 3452-97-9, Nonylol, 3,5,5-Trimethylhexanol, 1-Hexanol, 3,5,5-trimethyl-.

What is the regulatory status of 3,5,5-trimethyl-1-hexanol?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 3,5,5-trimethyl-1-hexanol classified as hazardous?

2.9% of GHS notifications report no hazard classification (24 of 838).

What are the key physical properties of 3,5,5-trimethyl-1-hexanol?

Boiling Point: 193-202 °C; Boiling Point: 142 °C (150 mm Hg); Melting Point: -70 °C; Flash Point: 93 °C o.c..

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.