Basic information
- CAS
998-12-9- Standard SMILES
OCCC(CO)CCO- InChIKey
WXSRRNYRGPTTNP-UHFFFAOYSA-N- Molecular formula
- C6H14O3
- Average molar mass
- 134.17 g/mol
- Monoisotopic mass
- 134.0942943
Names & identifiers
- Preferred name
- 3-Hydroxymethylpentane-1,5-diol
- IUPAC
- 3-(hydroxymethyl)pentane-1,5-diol
- English name
- 3-hydroxymethylpentane-1,5-diol
- Molecular formula
- C6H14O3
- Molecular weight
- 134.17
Names & synonyms
998-12-93-Hydroxymethylpentane-1,5-diolEINECS 213-648-6DTXSID30244253RefChem:502573DTXCID30166744213-648-63-(hydroxymethyl)pentane-1,5-diolSCHEMBL36516SCHEMBL5170759SCHEMBL6439528WXSRRNYRGPTTNP-UHFFFAOYSA-N
Show more names
3-methylol-1,5-pentanediol3-Hydroxymethyl-1,5-pentanediol1,5-Pentanediol, 3-(hydroxymethyl)-
AAA99812NS00043076EN300-7337397EINECS 213-648-6, 3-Hydroxymethylpentane-1,5-diol, CID70458, 998-12-9
Database identifiers
- CAS
998-12-9- PubChem CID
- 70458
- DTXSID
DTXSID30244253- EC Number
- 213-648-6
- Nikkaji
- J217.091D
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 50.3
Physicochemical properties
- Boiling point
- 154 °C · 154 °C(Press: 1 Torr)
- Density
- 1.1696 g/cm3 · 1.1696 g/cm3
- pka
- 14.69 · 14.69±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers4 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Xuzhou B&C Chemical Technology Co., Ltd+86-400-0516-021 +86-15190678838 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
徐州博康化学科技股份有限公司051686297676 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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