CAS 6972-79-8 1,3-Bis(benzyloxy)propan-2-ol (HCID 247614)

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Basic information

CAS: 6972-79-8
Standard SMILES: OC(COCc1ccccc1)COCc1ccccc1
InChIKey: ARLSYSVVBAMYKA-UHFFFAOYSA-N
Molecular formula: C17H20O3
Average molar mass: 272.34 g/mol
Monoisotopic mass: 272.1412445

Names & identifiers

Preferred name: 1,3-Bis(benzyloxy)propan-2-ol
IUPAC: 1,3-bis(phenylmethoxy)propan-2-ol
English name: 1,3-Bis(benzyloxy)-2-propanol
Molecular formula: C17H20O3
Molecular weight: 272.34

Names & synonyms

1,3-bis(benzyloxy)propan-2-olRefChem:414019614-999-16972-79-81,3-Bis(benzyloxy)-2-propanol1,3-Dibenzyloxy-2-propanol1,3-bis(phenylmethoxy)propan-2-ol1,3-Benzyloxy-2-propanol2-Propanol, 1,3-bis(phenylmethoxy)-1,3-dibenzyloxypropan-2-olMFCD000106161,3-Di-O-benzylglycerol

Show more names

1,3-Dibenzydibenzyl glycerol1,3-Dibenzylglycerin1-O,3-O-Dibenzylglycerol1,3-Dibenzylglycerol (DBG)

1,3-Dibenzyloxy-2-propanol-d51,3dibenzyloxy-2-propanol1,3-di-O-benzyl glycerolMLS002693392DTXSID6073990AKOS0159130381,3-Bis(benzyloxy)-2-propanol, 96%1189877-19-7

Database identifiers

CAS: 6972-79-8
PubChem CID: 247614
DTXSID: DTXSID6073990
ChEMBL: CHEMBL1881097
EC Number: 614-999-1
Nikkaji: J416.138F

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 20
Formal charge: 0
Complexity: 208

Physicochemical properties

Boiling point: 226 · 226-227 °C3 mm Hg(lit.)
Density: 1.103 g/mL · 1.103 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.549(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 13.62 · 13.62±0.20(Predicted)
color: Clear Colourless to Pale Yellow
BRN: 1986774 · 1986774
InChI: InChI=1S/C17H20O3/c18-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKey: ARLSYSVVBAMYKA-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)C(O)COCC1=CC=CC=C1
CAS DataBase Reference: 6972 · 6972-79-8(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2-Propanol, 1,3-bis(phenylmethoxy)- (6972-79-8)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 2909498090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338