2,4-Pentanediol

HCID 12262CAS 36402-52-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC(O)CC(C)O
InChIKey: GTCCGKPBSJZVRZ-UHFFFAOYSA-N
Molecular formula: C5H12O2
Average molar mass: 104.15 g/mol
Monoisotopic mass: 104.08372962

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: 2,4-Pentanediol
IUPAC: pentane-2,4-diol
English name: 2,4-Pentanediol
Molecular formula: C5H12O2
Molecular weight: 104.15

Names & synonyms

2,4-PENTANEDIOL625-69-42,4-Amylene glycolDTXSID9032878NSC-5350592H536ZDXFNSC-13528DTXCID7012878RefChem:82639210-907-5Pentane-2,4-diolIsoamylene alcohol

Show more names

NSC 53505NSC 135282,4-PENTANDIOL2,4-pentyldiolIsoamylenealcohol

Pentanediol-2,42,4-AmyleneglycolMFCD000045492,4-Pentanediol (dl+meso)dl-2,4-Pentanediol2,4-DihydroxypentaneMLS001055336NSC53505

Database identifiers

CAS: 36402-52-5、625-69-4
PubChem CID: 12262
DTXSID: DTXSID9032878
ChEMBL: CHEMBL1448046
UNII: 92H536ZDXF
EC Number: 210-907-5、253-017-2
Nikkaji: J34.524E

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 39.3

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 52.5 °C · 52.5°C
Boiling point: 201 · 201-202 °C (lit.)
Density: 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.435(lit.)
Flash point: 215 °F · 215 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Fully miscible.
pka: 14.74 · 14.74±0.20(Predicted)
form: clear liquid
color: Syrup
Sensitive: Hygroscopic
BRN: 969186 · 969186
Henry's Law Constant: 3.8 · 3.8×103 mol/(m3Pa) at 25℃, Compernolle and Müller (2014)
InChI: InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChIKey: GTCCGKPBSJZVRZ-UHFFFAOYSA-N
SMILES: CC(O)CC(O)C
LogP: -0.386 · -0.386 (est)
CAS DataBase Reference: 625 · 625-69-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 92 H536ZDXF · 92H536ZDXF
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Safety Statements: 24 · 24/25
WGK Germany: 2 · 2
RTECS: 490000 · SA0490000
HS Code: 2905399590 · 2905399590
Toxicity: 50 orl-rat: · LD50 orl-rat: 6860 mg/kg AMIHBC 10,61,54

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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