2,6-Dimethyl-4-heptanol

Names

[ CAS No. ]:
108-82-7

[ Name ]:
2,6-Dimethyl-4-heptanol

[Synonym ]:
MFCD00008944
2,6-Dimethyl-4-heptanol
2,6-dimethylheptan-4-ol
4-Heptanol, 2,6-dimethyl-
EINECS 203-619-6

Chemical & Physical Properties

[ Density]:
0.8±0.1 g/cm3

[ Boiling Point ]:
174.5±0.0 °C at 760 mmHg

[ Melting Point ]:
-65ºC

[ Molecular Formula ]:
C₉H₂₀O

[ Molecular Weight ]:
144.255

[ Flash Point ]:
66.1±0.0 °C

[ Exact Mass ]:
144.151413

[ PSA ]:
20.23000

[ LogP ]:
2.98

[ Vapour Pressure ]:
0.4±0.7 mmHg at 25°C

[ Index of Refraction ]:
1.427

[ Water Solubility ]:
insoluble

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: MJ3325000

CHEMICAL NAME :: 4-Heptanol, 2,6-dimethyl-

CAS REGISTRY NUMBER :: 108-82-7

BEILSTEIN REFERENCE NO. :: 1733804

LAST UPDATED :: 199806

DATA ITEMS CITED :: 8

MOLECULAR FORMULA :: C9-H20-O

MOLECULAR WEIGHT :: 144.29

WISWESSER LINE NOTATION :: 1Y1&1YQ1Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3560 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 31,60,1949

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 800 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,22,1974

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 3530 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,4,1961

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 4600 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,22,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84533 No. of Facilities: 86 (estimated) No. of Industries: 2 No. of Occupations: 4 No. of Employees: 759 (estimated)

Safety Information

[ Personal Protective Equipment ]:
Eyeshields;Gloves;half-mask respirator (US);multi-purpose combination respirator cartridge (US)

[ Hazard Codes ]:
Xi

[ Risk Phrases ]:
R36/37/38

[ Safety Phrases ]:
S26-S36/37/39-S24/25

[ RIDADR ]:
NA 1993 / PGIII

[ WGK Germany ]:
2

[ RTECS ]:
MJ3325000

[ Packaging Group ]:
I; II; III

[ HS Code ]:
2905199090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

2,6-Dimethyl-4-heptanone
Phorone
Isopropanol
2-isobutyl-4-methyl-valeronitrile
tris(2,6-dimethylheptan-4-yl) borate
Water
Isobutyl magnesium bromide
Ethyl formate
Ethanol

DownStream

(2,3-dihydro-1h-inden-2-yl)methanol
2,6-DIMETHYLHEPTANE
5-phenylpentan-1-ol
tris(2,6-dimethylheptan-4-yl) borate
2,6-Dimethyl-4-heptanone
3-propyl-hex-2-ene
2,6-dimethyl-3-heptene
2,6-dimethylhept-2-ene
2,6-dimethylheptan-4-yl 2-phenylacetate
4-Heptanone,2,6-dimethyl-, 2-(2,4-dinitrophenyl)hydrazone

Customs

[ HS Code ]: 2905199090

[ Summary ]:
2905199090. saturated monohydric alcohols. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

Articles

Dynamic kinetic resolutions and asymmetric transformations by enzymes coupled with metal catalysis.

Curr. Opin. Biotechnol. 13(6) , 578-87, (2002)

The combination of enzyme and metal catalysis is described as a useful method for the synthesis of optically active compounds. A key feature of this new methodology is the use of metal catalysts for t...

Lipase/ruthenium-catalyzed dynamic kinetic resolution of hydroxy acids, diols, and hydroxy aldehydes protected with a bulky group.

J. Org. Chem. 66(13) , 4736-8, (2001)

Dynamic kinetic resolution of secondary alcohols by enzyme–metal combinations in ionic liquid. Kim MJ, et al.

Green Chem. 6(9) , 471-474, (2004)

2,6-dimethyl-4-heptanol
HCC-2,6-dimethyl-4-heptanol
4-Ethyl-2,6-dimethyl-4-heptanol
tri-(2,6-dimethyl-4-heptanol)borate
2,6-Dimethyl-4-propyl-4-heptanol
2,6-Dimethyl-4-(1-methylethyl)-4-heptanol
2-allyl-6-[(4-methylpiperidin-1-yl)sulfonyl][1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
6-((4-methylpiperidin-1-yl)sulfonyl)-2-phenethyl-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
2-[2-(4-fluorophenoxy)ethyl]-6-[(4-methylpiperidin-1-yl)sulfonyl][1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
2-(2-methylbenzyl)-6-((4-methylpiperidin-1-yl)sulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
2-[(3-methylphenyl)methyl]-6-[(4-methylpiperidin-1-yl)sulfonyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
[1-(3,4-Dichlorophenyl)sulfonylpiperidin-4-yl]methanamine
2-(3-methoxybenzyl)-6-((4-methylpiperidin-1-yl)sulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
2-[(3-fluorophenyl)methyl]-6-[(4-methylpiperidin-1-yl)sulfonyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
2-[(3,5-difluorophenyl)methyl]-6-[(4-methylpiperidin-1-yl)sulfonyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
2-[(2-chlorophenyl)methyl]-6-[(4-methylpiperidin-1-yl)sulfonyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

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