Basic information
- CAS
78-26-2- Standard SMILES
CCCC(C)(CO)CO- InChIKey
JVZZUPJFERSVRN-UHFFFAOYSA-N- Molecular formula
- C7H16O2
- Average molar mass
- 132.2 g/mol
- Monoisotopic mass
- 132.11502975
Names & identifiers
- Preferred name
- 2-Methyl-2-propylpropane-1,3-diol
- IUPAC
- 2-methyl-2-propylpropane-1,3-diol
- English name
- 2-Methyl-2-propyl-1,3-propanediol
- Molecular formula
- C7H16O2
- Molecular weight
- 132.2
Names & synonyms
78-26-22-Methyl-2-propyl-1,3-propanediol2-Methyl-2-propylpropane-1,3-diol1,3-Propanediol, 2-methyl-2-propyl-2-Methyl-2-n-propyl-1,3-propanediolNSC 262332,2-Dimethylol-pentaneYLM5KRU0P4EINECS 201-099-5AI3-24844NSC-26233CARISOPRODOL IMPURITY C [EP IMPURITY]
Show more names
DURANOLDimethylolpentane,97%Pentane-2,2-dimethanolCarisoprodol iMpurity CCarisoprodol EP Impurity CCarisoprodol intermediate H
DTXSID9058814EC 201-099-5CARISOPRODOL IMPURITY C (EP IMPURITY)RefChem:4752192,2Bis(hydroxymethyl)pentane2Methyl2propyl1,3propanediol2Methyl2propylpropane1,3diol2Methyl2npropyl1,3propanediol
Database identifiers
- CAS
78-26-2- PubChem CID
- 66220
- DTXSID
DTXSID9058814- UNII
- YLM5KRU0P4
- EC Number
- 201-099-5
- Nikkaji
- J100.448D
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 67.3
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesDensity
Physical DescriptionBeige flakes; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 57 · 57-59 °C (lit.)
- Boiling point
- 230 °C/753 · 230 °C/753 mmHg (lit.)
- Density
- 0.9744 · 0.9744 (rough estimate)
- refractive index
- 1.4474 · 1.4474 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.57 · 14.57±0.10(Predicted)
- color
- White
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
This chemical does not meet GHS hazard criteria for 6.2% (1 of 16) of reports.
Warning
H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 16 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,3-Propanediol, 2-methyl-2-propyl-
Status: Active Update: 27-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19100
1,3-Propanediol, 2-methyl-2-propyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (93.8%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 1
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]
General Manufacturing Information1,3-Propanediol, 2-methyl-2-propyl-: ACTIVE
Applications
Description2-Methyl-2-propyl-1,3-propanediol is produced either by the salt-free procedure based on aldol addition followed by hydrogenation or by the classical combination of hydroxymethylation and Cannizzaro-type disproportionation with formaldehyde. The production costs are considerably higher than for neopentyl glycol, because the synthesis of 2-methylpentanal from propanal requires two additional steps: aldol condensation and hydrogenation.
UsesAn intermediate in the synthesis of Carisoprodol.
Uses2-Methyl-2-propyl-1,3-propanediol is mainly used in pharmaceutical applications such as production of dicarbamates. Meprobamate (2-methyl-2-propyl-1,3-propanediol dicarbamate), is used as an anxiolytic drug (tranquilizer). Carisoprodol (N-isopropyl-2-methyl-2-propyl-1,3-propanediol dicarbamate), possesses strong centrally-acting muscle relaxant activity.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
8 records
Compound notes
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