CAS 1455-42-1 beta3,beta3,beta9,beta9-Tetramethyl-2,4,8,10-tetraoxaspiro(5.5)undecane-3,9-diethanol (HCID 7569008)

Substructure search Find similar structures

Basic information

CAS: 1455-42-1
Standard SMILES: CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2
InChIKey: BPZIYBJCZRUDEG-UHFFFAOYSA-N
Molecular formula: C15H28O6
Average molar mass: 304.38 g/mol
Monoisotopic mass: 304.18858861

Names & identifiers

Preferred name: beta3,beta3,beta9,beta9-Tetramethyl-2,4,8,10-tetraoxaspiro(5.5)undecane-3,9-diethanol
IUPAC: 2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol
English name: 3,9-Bis(1,1-dimethyl-2-hydroxyethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
Molecular formula: C15H28O6
Molecular weight: 304.38

Names & synonyms

1455-42-1DTXSID10754342,4,8,10-Tetraoxaspiro(5.5)undecane-3,9-diethanol, beta3,beta3,beta9,beta9-tetramethyl-2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-diethanol, beta3,beta3,beta9,beta9-tetramethyl-2,4,8,10-Tetraoxaspiro(5.5)undecane-3,9-diethanol, beta,beta,beta',beta'-tetramethyl-RefChem:1079722DTXCID4034734beta3,beta3,beta9,beta9-Tetramethyl-2,4,8,10-tetraoxaspiro(5.5)undecane-3,9-diethanol604-479-23,9-Bis(1,1-dimethyl-2-hydroxyethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane2,2'-(2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-diyl)bis(2-methylpropan-1-ol)C15H28O6

Show more names

spirodiolSPIROGLYCOL3,9-BIS(1,1-DIMETHYL-2-HYDROXYETHYL)-2,4,8,10-TETRAOXASPIRO[BIS(HYDROXYPIVALALDEHYDE) PENTAERYTHRITOLACETAL CYCLIC ACETAL2,2-Dimethyl-3-hydroxypropionaldehyde pentaerythrityl bisacetal3,9-Bis(1,1-dimethyl-2-hydroxyethyl)-2,4,8,10-tetraoxaspiro[5.5]undec3,9-Bis(2-hydroxy-1,1-dimethylethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 77.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 198 · 198-200°C
Boiling point: 434.2 · 434.2±40.0 °C(Predicted)
Density: 1.16 · 1.16
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in hot Methanol
form: powder to crystal
pka: 14.38 · 14.38±0.10(Predicted)
color: White to Almost white
Water Solubility: 168 mg/L · 168mg/L at 20℃
BRN: 1574570 · 1574570
InChI: InChI=1S/C15H28O6/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17/h11-12,16-17H,5-10H2,1-4H3
InChIKey: BPZIYBJCZRUDEG-UHFFFAOYSA-N
SMILES: C12(COC(C(C)(C)CO)OC1)COC(C(C)(C)CO)OC2
LogP: 1.63 at · 1.63 at 30℃

Safety & regulation

GHS classification

GHS Classification · 4 items

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 2 reports by companies.；There are 0 notifications provided by 0 of 2 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.

Not Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Regulation (EC) No 1935/2004 (amended)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 26-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13316

Hazard Classes and Categories · 2 items

Not Classified

Regulatory information

Regulatory Information · 3 items

Regulation (EC) No 1935/2004 (amended)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 26-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13316

Safety data

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-diethanol, .beta.3,.beta.3,.beta.9,.beta.9-tetramethyl-: ACTIVE

Applications · 1 item

Uses3,9-BIS(1,1-DIMETHYL-2-HYDROXYETHYL)-2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE is an important fine chemical intermediate, often used as a monomer in the production of polymer materials such as polycarbonate, ethoxy resin, polyurethane, polyether polyol and epoxy resin. It can also be used as a raw material for adhesives, plasticizers, resin stabilizers, lubricants and so on.