1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-

HCID 98076

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Basic information

CAS: 813-60-5
Standard SMILES: CCC(C)C(C)(CO)CO
InChIKey: MSRXHJALEMAKGB-UHFFFAOYSA-N
Molecular formula: C8H18O2
Average molar mass: 146.23 g/mol
Monoisotopic mass: 146.13067981

Names & identifiers

Preferred name: 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-
IUPAC: 2-butan-2-yl-2-methylpropane-1,3-diol
English name: 2-methyl-2-(1-methylpropyl)propane-1,3-diol
Molecular formula: C8H18O2
Molecular weight: 146.23

Names & synonyms

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-2-Methyl-2-(1-methylpropyl)propane-1,3-diol1,3-Propanediol, 2-sec-butyl-2-methyl-EINECS 212-387-5NSC 74471DTXSID30883585EC 212-387-5RefChem:415701DTXCID501021264212-387-5813-60-52-butan-2-yl-2-methylpropane-1,3-diol

Show more names

2-Methyl-2-sec-butyl-1,3-propanediol2-SEC-BUTYL-2-METHYL-1,3-PROPANEDIOL2-sec-butyl-2-methyl-propane-1,3-diol2-Methyl-2-(1-methylpropyl)propan-1,3-diol2-Methyl-2-(1-methylpropyl)-1,3-propanediol

2-(sec-Butyl)-2-methylpropane-1,3-diol2-(butan-2-yl)-2-methylpropane-1,3-diolNSC744711, 2-sec-butyl-2-methyl-SCHEMBL4528201, 2-methyl-2-(1-methylpropyl)-NSC-74471AKOS022504668

Database identifiers

CAS: 813-60-5
PubChem CID: 98076
DTXSID: DTXSID30883585
EC Number: 212-387-5
Nikkaji: J193.195D

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 87

Physicochemical properties

Melting point: 53 °C · 53 °C
Boiling point: 92 · 92-97 °C(Press: 0.1 Torr)
Density: 0.937 · 0.937±0.06 g/cm3(Predicted)
pka: 14.51 · 14.51±0.10(Predicted)
EPA Substance Registry System: 1 · 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)- (813-60-5)
Symbol(GHS): 8 · GHS08,GHS05
Signal word: Danger
Hazard statements: 334 · H334-H318
Precautionary statements: 280 · P280-P305+P351+P338-P310-P261-P285-P304+P341-P342+P311-P501
TSCA: TSCA listed
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334 (95.1%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264+P265, P271, P280, P284, P304+P340, P305+P354+P338, P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 41 reports by companies.；There are 2 notifications provided by 40 of 41 reports by companies with hazard statement code(s).；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 InformationStatus: Active Update: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

Hazard Classes and CategoriesEye Dam. 1 (97.6%)；Resp. Sens. 1 (95.1%)

Regulatory information

Regulatory InformationStatus: Active Update: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS08,GHS05
Hazard statements: H334-H318
REACH Registrations: Active
Precautionary statements: P280-P305+P351+P338-P310-P261-P285-P304+P341-P342+P311-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-: ACTIVE

Preparation methods

Preparation2-methyl-2-(1-methylpropyl)propane-1,3-diol can be made via 2,3-dimethylbutanal by simultaneous aldol addition and Cannizzaro reaction with formaldehyde. The diol itself is not commercially available.

Preparation2-methyl-2-(1-methylpropyl)propane-1,3-diol is used for producing the corresponding dicarbamate. Its derivative, Mebutamate (2-sec-butyl-2- methyl-propanediol dicarbamate), is a sedative and anxiolytic drug (tranquillizer).