3-Piperidinopropane-1,2-diol
Basic information
- CAS
4847-93-2- Standard SMILES
OCC(O)CN1CCCCC1- InChIKey
MECNWXGGNCJFQJ-UHFFFAOYSA-N- Molecular formula
- C8H17NO2
- Average molar mass
- 159.23 g/mol
- Monoisotopic mass
- 159.12592879
Names & identifiers
- Preferred name
- 3-Piperidinopropane-1,2-diol
- IUPAC
- 3-piperidin-1-ylpropane-1,2-diol
- English name
- 3-Piperidino-1,2-propanediol
- Molecular formula
- C8H17NO2
- Molecular weight
- 159.23
Names & synonyms
4847-93-23-(1-Piperidinyl)-1,2-propanediol3-Piperidinopropane-1,2-diolEINECS 225-438-1NSC 44276DTXSID701298809RefChem:505036DTXCID501728951225-438-13-Piperidino-1,2-propanediol3-(piperidin-1-yl)propane-1,2-diol3-piperidin-1-ylpropane-1,2-diol
Show more names
3-PIPERIDINO-1,2-PROPANEDIOL 96%3-Piperidino-1,2-propanediol,96%3-(1-Piperidinyl)propane-1,2-diol
1-N-Piperidino-2,3-propanediolOprea1_229021SCHEMBL641671-piperidino-2,3-propanediolMFCD000065061,2-Propanediol, 3-(1-piperidinyl)-trimethylolpropanetriglycidyletherNSC44276
Database identifiers
- CAS
4847-93-2- PubChem CID
- 97824
- DTXSID
DTXSID701298809- EC Number
- 225-438-1
- Nikkaji
- J236.377A
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 102
Physicochemical properties
- Melting point
- 77 · 77-80 °C (lit.)
- Boiling point
- 284.73 °C · 284.73°C (rough estimate)
- Density
- 1.0469 · 1.0469 (rough estimate)
- refractive index
- 1.4476 · 1.4476 (estimate)
- pka
- 14.26 · 14.26±0.20(Predicted)
- form
- solid
- InChI
- 1S/C8H17NO2/c10-7-8(11)6-9-4-2-1-3-5-9/h8,10-11H,1-7H2
- InChIKey
- MECNWXGGNCJFQJ-UHFFFAOYSA-N
- SMILES
- OCC(O)CN1CCCCC1
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
- target organs
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
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 25-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T
- safety_code
- 26-39-45
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- target organs
- Respiratory system
- Hazard statements
- H300-H315-H318-H335
- Hazard Classifications
- Acute Tox. 2 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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