Grundinformationen
- CAS
78-26-2- Standard-SMILES
CCCC(C)(CO)CO- InChIKey
JVZZUPJFERSVRN-UHFFFAOYSA-N- Summenformel
- C7H16O2
- Durchschnittliche Molmasse
- 132,2 g/mol
- Monoisotopische Masse
- 132,11502975
Namen und Bezeichner
- Bevorzugter Name
- 2-Methyl-2-propylpropane-1,3-diol
- IUPAC
- 2-methyl-2-propylpropane-1,3-diol
- Lokaler Name
- 2-Methyl-2-propylpropan-1,3-diol
- Englischer Name
- 2-Methyl-2-propyl-1,3-propanediol
- Summenformel
- C7H16O2
- Molmasse
- 132.2
Namen und Synonyme
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]
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
78-26-2- PubChem CID
- 66220
- DTXSID
DTXSID9058814- UNII
- YLM5KRU0P4
- EC Number
- 201-099-5
- Nikkaji
- J100.448D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 67,3
Experimentelle und physikochemische Eigenschaften
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesDensity
Physical DescriptionBeige flakes; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 57 · 57-59 °C (lit.)
- Siedepunkt
- 230 °C/753 · 230 °C/753 mmHg (lit.)
- Dichte
- 0.9744 · 0.9744 (rough estimate)
- Brechungsindex
- 1.4474 · 1.4474 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 14.57 · 14.57±0.10(Predicted)
- Farbe
- White
- BRN
- 1734432 · 1734432
- InChI
- InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3
- InChIKey
- JVZZUPJFERSVRN-UHFFFAOYSA-N
- SMILES
- C(O)C(C)(CCC)CO
- CAS Datenbank
- 78 · 78-26-2(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,3-Propanediol, 2-methyl-2-propyl-(78-26-2)
- EPA chemische Informationen
- 1 · 1,3-Propanediol, 2-methyl-2-propyl- (78-26-2)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 2905399590
- RTECS-Nr.
- TY9386000
- risk_code
- 36-22
- hazard_code
- Xn
- safety_code
- 22-24/25-39-26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]
General Manufacturing Information1,3-Propanediol, 2-methyl-2-propyl-: ACTIVE
Anwendungen
Beschreibung2-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.
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