3-Methylpentan-1,5-diol

3-Methyl-1,5-pentanediol

HCID 20524CAS 4457-71-0

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Grundinformationen

Standard-SMILES: CC(CCO)CCO
InChIKey: SXFJDZNJHVPHPH-UHFFFAOYSA-N
Summenformel: C6H14O2
Durchschnittliche Molmasse: 118,17 g/mol
Monoisotopische Masse: 118,09937969

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-1,5-pentanediol
IUPAC: 3-methylpentane-1,5-diol
Lokaler Name: 3-Methylpentan-1,5-diol
Englischer Name: 3-Methyl-1,5-pentanediol
Summenformel: C6H14O2
Molmasse: 118.17

Namen und Synonyme

3-Methyl-1,5-pentanediol4457-71-01,5-Pentanediol, 3-methyl-1,5-Dihydroxy-3-methylpentaneUNII-88495M4HNSDIOL MPDBRN 1697331AI3-28481NSC 6496EINECS 224-709-188495M4HNSNSC-6496

Weitere Namen anzeigen

1,5-Pentanediol, 3-m3-Methyl-1,5-pentadiol3-methyl-5-pentanediol3-Methyl-1,5-pentandiol5-Pentanediol,3-methyl-13-methyl-pentane-1,5-diol3-Methyl-1,5-pentanediol>3-METHYL-1,5-PENTANEDIOL 98+%

METHYL-1,5-PENTANEDIOL, 3-DTXSID1063483EC 224-709-14-01-00-02571 (Beilstein Handbook Reference)RefChem:94691DTXCID9040342224-709-1SXFJDZNJHVPHPH-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 4457-71-0
PubChem CID: 20524
DTXSID: DTXSID1063483
UNII: 88495M4HNS
EC Number: 224-709-1
Nikkaji: J34.907K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 8
Formalladung: 0
Komplexität: 39,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt: -60 °C · -60°C
Siedepunkt: 150 °C · 150 °C / 25mmHg
Dichte: 0.974 g/mL · 0.974 g/mL at 20 °C (lit.)
Dampfdruck: 0.072 Pa · 0.072Pa at 25℃
Brechungsindex: 20 · n20/D 1.454
Flammpunkt: 143 °C · 143°C
storage temp.: 2 · 2-30°C
Aggregatzustand: clear liquid
pka: 14.78 · 14.78±0.10(Predicted)
Wichte: 0.976 · 0.976 (20/4℃)
Farbe: Colorless
Wasserlöslichkeit: 1000 g/L · 1000g/L at 20℃
BRN: 1697331 · 1697331
InChI: 1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
InChIKey: SXFJDZNJHVPHPH-UHFFFAOYSA-N
SMILES: CC(CCO)CCO
LogP: 0.03 at · 0.03 at 25℃
CAS Datenbank: 4457 · 4457-71-0(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,5-Pentanediol, 3-methyl-(4457-71-0)
EPA chemische Informationen: 3 · 3-Methyl-1,5-pentanediol (4457-71-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 0.8% (1 of 131) of reports.

Warning

H319 (99.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 131 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 5 Einträge

Chemical: 1,5-Pentanediol, 3-methyl-

Regulation (EC) No 1935/2004 (amended)

1,5-Pentanediol, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,5-Pentanediol, 3-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 26-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10455

1,5-Pentanediol, 3-methyl-: 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.

Hazard Classes and CategoriesEye Irrit. 2 (99.2%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
ridadr: 1987
hs_code: 2905399590
RTECS-Nr.: SA0800000
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 50,000 - <75,000 lb

Consumer UsesIntermediate

Industry UsesMonomers

General Manufacturing Information · 2 Einträge

Printing Ink Manufacturing

1,5-Pentanediol, 3-methyl-: ACTIVE

Anwendungen

Verwenden3-Methyl-1,5-pentanediol is a reagent used in the preparation of lactones from diols using molecular oxygen oxidant and hydrotalcite-supported gold nanoparticles catalysts under mild conditions.