Trimethylolmethane

HCID 78432CAS 4704-94-3

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Basic information

Standard SMILES: OCC(CO)CO
InChIKey: SFRDXVJWXWOTEW-UHFFFAOYSA-N
Molecular formula: C4H10O3
Average molar mass: 106.12 g/mol
Monoisotopic mass: 106.06299418

Names & identifiers

Preferred name: Trimethylolmethane
IUPAC: 2-(hydroxymethyl)propane-1,3-diol
English name: 2-(Hydroxymethyl)-1,3-propanediol
Molecular formula: C4H10O3
Molecular weight: 106.12

Names & synonyms

4704-94-3Trimethylolmethane2-(Hydroxymethyl)-1,3-propanediolTris(hydroxymethyl)methane1,3-Propanediol, 2-(hydroxymethyl)-UNII-7CJB6585WXEINECS 225-187-87CJB6585WXPropane, 1,3-dihydroxy-2-hydroxymethyl-DTXSID50197010RefChem:191794DTXCID60119501

Show more names

trihydroxymethylmethaneMethylidynetrismethanol(Methanetriyl)trimethanol(Hydroxymethyl)propane-1,3-diol2-Hydroxymethyl-1,3-propanediol 97%

225-187-8SFRDXVJWXWOTEW-UHFFFAOYSA-N2-(Hydroxymethyl)propane-1,3-diol2-Hydroxymethyl-1,3-propanediolMFCD001922172-methylolpropane-1,3-diolSCHEMBL377772-hydroxymethyl-propane-1,3-diol

Database identifiers

CAS: 4704-94-3
PubChem CID: 78432
DTXSID: DTXSID50197010
UNII: 7CJB6585WX
EC Number: 225-187-8
Nikkaji: J297.900D

Properties

Computed structural properties

XLogP: -1.6
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 28.4

Physicochemical properties

Melting point: 63 · 63-68 °C (dec.) (lit.)
Boiling point: 158 °C · 158 °C(Press: 1.5 Torr)
Density: 1.213 · 1.213±0.06 g/cm3(Predicted)
Flash point: 89 °C · 89 °C
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 14.1 · 14.10±0.10(Predicted)
Appearance: Off-white to light yellow Solid
BRN: 1733340 · 1733340
InChI: InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
InChIKey: SFRDXVJWXWOTEW-UHFFFAOYSA-N
SMILES: C(O)C(CO)CO
CAS DataBase Reference: 4704 · 4704-94-3(CAS DataBase Reference)
FDA UNII: 7 CJB6585WX · 7CJB6585WX
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.