2,6-Dimethyl-4-heptanol - CAS 108-82-7

Catalog:	BB002348
Product Name:	2,6-Dimethyl-4-heptanol
CAS:	108-82-7
Synonyms:	4-Heptanol, 2,6-dimethyl-; 2,6-Dimethyl-4-heptyl alcohol; Diisobutylcarbinol; Diisobutylmethanol; NSC 62683

Technical Data

Related CAS:	84295-44-3 (Deleted CAS)
IUPAC Name:	2,6-dimethylheptan-4-ol
Description:	2,6-Dimethyl-4-heptanol (CAS# 108-82-7) is used as a fragrance ingredient.
Molecular Weight:	144.25
Molecular Formula:	C9H20O
Canonical SMILES:	CC(C)CC(CC(C)C)O
InChI:	InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
InChI Key:	HXQPUEQDBSPXTE-UHFFFAOYSA-N
Boiling Point:	176-177°C
Melting Point:	-65°C
Flash Point:	66°C
Purity:	≥95%
Density:	0.809 g/cm3
Solubility:	Insoluble in Water
Appearance:	Colorless to Almost Colorless Clear Liquid
Storage:	Store at 2-8°C
MDL:	MFCD00008944
LogP:	2.43950
Refractive Index:	1.4227-1.4247
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	3.1 mmHg

GHS Hazard Statement:	H319 (93.36%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P261, P264, P271, P273, P280, P304+P340, P305+P351+P338, P312, P337+P313, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22889622	20121101	Effect of the addition of alkanols of different topology to dipalmitoyl-phosphatidylcholine vesicles in the presence of gramicidin	Journal of colloid and interface science
22686420	20120702	Intensely luminescent homoleptic alkynyl decanuclear gold(I) clusters and their cationic octanuclear phosphine derivatives	Inorganic chemistry
21905141	20111004	Highly luminescent octanuclear Au(I)-Cu(I) clusters adopting two structural motifs: the effect of aliphatic alkynyl ligands	Chemistry (Weinheim an der Bergstrasse, Germany)
20659645	20100701	Fragrance material review on 2,6-dimethyl-4-heptanol	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

Complexity:	66.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.151415257
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	144.151415257
Rotatable Bond Count:	4
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3