3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol
Basic information
- CAS
76002-91-0- Standard SMILES
CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC2CO2)cc1- InChIKey
NBLIPZBCGXIEFO-UHFFFAOYSA-N- Molecular formula
- C21H26O5
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.17802393
Overview
3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol is a diarylmethane.
Names & identifiers
- Preferred name
- 3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol
- IUPAC
- 3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
- English name
- Bisphenol a (2 3-dihydroxypropyl) glycid
- Molecular formula
- C21H26O5
- Molecular weight
- 358.43
Names & synonyms
EINECS 278-357-93-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diolCCRIS 86643-[4-[1-[4-(2,3-epoxypropoxy)phenyl]-1-methylethyl]phenoxy]propane-1,2-diolRefChem:492371278-357-976002-91-0Bisphenol A (2,3-dihydroxypropyl) glycidyl ether3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol3-(4-(2-(4-(Oxiran-2-ylmethoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol3-[4-(2-{4-[(Oxiran-2-yl)methoxy]phenyl}propan-2-yl)phenoxy]propane-1,2-diolbisphenol a (2,3-dihydroxypropyl)glycidyl ether
Show more names
3-[4-[1-[4-(Oxiranylmethoxy)phenyl]-1-methylethyl]phenoxy]propane-1,2-diolBISPHENOLADIGLYCIDYLETHERHYDRATE3-[4-[4-(Glycidyloxy)-α,α-dimethylbenzyl]phenoxy]propane-1,2-diolBisphenol a(2,3-dihydroxypropyl)glycidyl ether analytical standard2-[4-(2,3-dihydroxypropyloxy)phenyl]-2-[4-(glycidyloxy)phenyl]propane3-[4-[1-[4-(Glycidyloxy)phenyl]-1-methylethyl]phenoxy]-1,2-propanediol
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 71.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 411
Experimental & physicochemical properties
Chemical ClassesBisphenol
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 553 · 553.0±50.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 13.53 · 13.53±0.20(Predicted)
- BRN
- 8276468 · 8276468
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChI
- InChI=1S/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3
- InChIKey
- NBLIPZBCGXIEFO-UHFFFAOYSA-N
- SMILES
- C(O)C(O)COC1=CC=C(C(C)(C2=CC=C(OCC3CO3)C=C2)C)C=C1
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- risk_code
- 36/38-43
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xi
- safety_code
- 28-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H334
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2
- Precautionary statements
- P261-P305+P351+P338-P342+P311
Chemistry & industry
Applications
UsesBisphenol A diglycidyl ether (BADGE) is an epoxide that is used as a starting substance in the manufacturing of can coatings for food-contact applications, pharmaceutial creams and may produce reaction products migration from the coating.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol is a diarylmethane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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