1,20-Eicosanediol

HCID 4134690

Notes Reactions

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Basic information

CAS: 7735-43-5
Standard SMILES: OCCCCCCCCCCCCCCCCCCCCO
InChIKey: PGMMMHFNKZSYEP-UHFFFAOYSA-N
Molecular formula: C20H42O2
Average molar mass: 314.5 g/mol
Monoisotopic mass: 314.31848058

Overview

1,20-Eicosanediol is a long-chain fatty alcohol.

Names & identifiers

Preferred name: 1,20-Eicosanediol
IUPAC: icosane-1,20-diol
English name: 1,20-Eicosanediol
Molecular formula: C20H42O2
Molecular weight: 314.55

Names & synonyms

1,20-EicosanediolIcosane-1,20-diol7735-43-5DTXSID80399727RefChem:72144DTXCID70350584974-621-9MFCD010763091,20-IcosanediolSCHEMBL54911CHEBI:184409LMFA05000578

Show more names

1,20-Eicosandiol

WS-03159CS-0091036E74206AMY040orb3176309SCHEMBL1006930SCHEMBL8499390SCHEMBL11144733

Database identifiers

CAS: 7735-43-5
PubChem CID: 4134690
DTXSID: DTXSID80399727
ChEBI: CHEBI:184409
EC Number: 974-621-9
Nikkaji: J803.341B

Properties

Computed structural properties

XLogP: 7.9
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 19
Heavy atoms: 22
Formal charge: 0
Complexity: 163

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

Melting Point111 - 112 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 65 °C · 65°C (estimate)
Boiling point: 336.01 °C · 336.01°C (rough estimate)
Density: 0.8615 · 0.8615 (rough estimate)
refractive index: 1.4884 · 1.4884 (estimate)
pka: 14.9 · 14.90±0.10(Predicted)
InChI: InChI=1S/C20H42O2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h21-22H,1-20H2
InChIKey: PGMMMHFNKZSYEP-UHFFFAOYSA-N
SMILES: C(O)CCCCCCCCCCCCCCCCCCCO
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338