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1,18-octadecanediol

1,18-octadecanediol structure

CAS No:
3155-43-9
Formula:
C18H38O2
Chemical Name:
1,18-octadecanediol
Synonyms:
1,18-Octadecanediol;octadecane-1,18-diol;1,18- Octadecandiol;1,18-octadecane-diol;SCHEMBL93355;CTK1C0972;KS-00000OTP;DTXSID30334385;ZINC14616257;AKOS016009469
Categories:
Organic Chemistry > Alcohols, Phenols, Phenol Alcohols

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1,18-octadecanediol Basic Attributes

Molecular Weight：

286.49

Exact Mass：

286.287170

DSSTox ID：

DTXSID30334385

HScode：

2905399090

Characteristics

PSA：

40.5

XLogP3：

6.8

Density：

0.9±0.1 g/cm3

Melting Point：

91°C

Boiling Point：

397.4°C at 760 mmHg

Flash Point：

169.1±13.6 °C

Refractive Index：

1.464

1,18-octadecanediol Use and Manufacturing

In a 1000mL flask C18diCOOMe (14.8g, 43.1mmol, 1eq.) was dissolved in 700mL dry THF and cooled to 0°C. Then LiAlHUnder an atmosphere of NCompound 18. (0417) Magnesium shavings (2.98 g, 125 mmol) were added to a flame-dried Schlenk flask along with a crystal of iodine. Dry THF (200 mL) distilled from sodium was then added and the system was degassed using Schlenk techniques. Compound 17 (30 g, 97 mmol) was then slowly added to the magnesium over 10 min. and the solution was placed in an oil bath at 65° C. and allowed to stir overnight. The reaction was deemed complete by TLC by quenching an aliquot with acetone and observing the change in RF in a 10:1 PE:EtOAc mixture. The Grignard solution was then transferred by cannula to a three-necked flask under nitrogen containing additional compound 17 (30 g, 97 mmol). The flask containing the resulting mixture was then cooled to 0° C. in an ice bath and a solution of Li

Computed Properties

Molecular Weight:286.5
XLogP3:6.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:17
Exact Mass:286.287180451
Monoisotopic Mass:286.287180451
Topological Polar Surface Area:40.5
Heavy Atom Count:20
Complexity:142
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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