3-(Hydroxymethyl)pentane-2,4-diol

HCID 61234

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Basic information

CAS: 921-20-0
Standard SMILES: CC(O)C(CO)C(C)O
InChIKey: WPTUDAOQIXOMIQ-UHFFFAOYSA-N
Molecular formula: C6H14O3
Average molar mass: 134.17 g/mol
Monoisotopic mass: 134.0942943

Names & identifiers

Preferred name: 3-(Hydroxymethyl)pentane-2,4-diol
IUPAC: 3-(hydroxymethyl)pentane-2,4-diol
English name: 3-hydroxymethylpentane-2,4-diol
Molecular formula: C6H14O3
Molecular weight: 134.17356

Names & synonyms

3-(hydroxymethyl)pentane-2,4-diol921-20-0DTXSID30413703-Hydroxymethylpentane-2,4-diolEINECS 213-065-72,4-PENTANEDIOL, 3-(HYDROXYMETHYL)-2Z5R72DE0X3-Hydroxymethyl-2,4-pentanediolJ25.793ADTXCID10213702,4-dihydroxy-3-(hydroxymethyl)pentane3-(HYDROXYMETHYL)-2,4-PENTANEDIOL

Show more names

2-(1-Hydroxyethyl)-1,3-butanediol

RefChem:495309213-065-7UNII-2Z5R72DE0X2,4-dihydroxy-3-hydroxymethylpentaneSCHEMBL344706SCHEMBL6437769SCHEMBL9318411CHEMBL3187563

Database identifiers

CAS: 921-20-0
PubChem CID: 61234
DTXSID: DTXSID3041370
ChEMBL: CHEMBL3187563
UNII: 2Z5R72DE0X
EC Number: 213-065-7
Nikkaji: J25.793A

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 66

Physicochemical properties

Boiling point: 286.2 · 286.2±20.0 °C(Predicted)
Density: 1.106 · 1.106±0.06 g/cm3(Predicted)
pka: 14.48 · 14.48±0.20(Predicted)
FDA UNII: 2 Z5R72DE0X · 2Z5R72DE0X
EPA Substance Registry System: 2 · 2,4-Pentanediol, 3-(hydroxymethyl)- (921-20-0)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H315-H318
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationChemical: 2,4-Pentanediol, 3-(hydroxymethyl)-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Regulatory information

Regulatory InformationChemical: 2,4-Pentanediol, 3-(hydroxymethyl)-

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H335-H315-H318
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310