Prenderol

HCID 8284CAS 115-76-4

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Basic information

Standard SMILES: CCC(CC)(CO)CO
InChIKey: XRVCFZPJAHWYTB-UHFFFAOYSA-N
Molecular formula: C7H16O2
Average molar mass: 132.2 g/mol
Monoisotopic mass: 132.11502975

Overview

Prenderol is a primary alcohol.

Names & identifiers

Preferred name: Prenderol
IUPAC: 2,2-diethylpropane-1,3-diol
English name: 2,2-DIETHYL-1,3-PROPANEDIOL
Molecular formula: C7H16O2
Molecular weight: 132.2

Names & synonyms

2,2-DIETHYL-1,3-PROPANEDIOL115-76-4Prenderol1,3-Propanediol, 2,2-diethyl-Dietilpropandiolo2,2-Diethylpropanediol3,3-Bis(hydroxymethyl)pentaneDi-aethyl-propanediol2,2-Diethylpropanediol-1,3MC 1415NSC 12211Di-aethyl-propanediol [German]

Show more names

2,2-Diethylpropane-1,3-diolmc1415PenderolPrendiolDiethylpropanediol

EINECS 204-103-3BRN 1697711AI3-05584A40PF8120TNSC-12211DTXSID501509234-01-00-02589 (Beilstein Handbook Reference)RefChem:868476

Database identifiers

CAS: 115-76-4
PubChem CID: 8284
DTXSID: DTXSID50150923
ChEBI: CHEBI:134759
UNII: A40PF8120T
EC Number: 204-103-3
Nikkaji: J5.272H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 61.3

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 59 · 59-61 °C(lit.)
Boiling point: 160 °C · 160 °C (50 mmHg)
Density: 0.95 · 0.9500
refractive index: 1.4574 · 1.4574
Flash point: 102 °C · 102 °C
pka: 14.52 · 14.52±0.10(Predicted)
form: solid
color: Colorless to off-white
Henry's Law Constant: 2 · 2.0×104 mol/(m3Pa) at 25℃, Saxena and Hildemann (1996)
InChI: 1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
InChIKey: XRVCFZPJAHWYTB-UHFFFAOYSA-N
SMILES: CCC(CC)(CO)CO
CAS DataBase Reference: 115 · 115-76-4(CAS DataBase Reference)
FDA UNII: 40 PF8120T · A40PF8120T
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 2 · 2
RTECS: 5250000 · TY5250000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.