CAS 14690-00-7 2-(Phenylmethoxy)-1,3-propanediol (HCID 203567)

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Basic information

CAS: 14690-00-7
Standard SMILES: OCC(CO)OCc1ccccc1
InChIKey: UDIPIOHLDFSMLR-UHFFFAOYSA-N
Molecular formula: C10H14O3
Average molar mass: 182.22 g/mol
Monoisotopic mass: 182.0942943

Names & identifiers

Preferred name: 2-(Phenylmethoxy)-1,3-propanediol
IUPAC: 2-phenylmethoxypropane-1,3-diol
English name: 2-BENZYLOXY-1,3-PROPANEDIOL
Molecular formula: C10H14O3
Molecular weight: 182.22

Names & synonyms

14690-00-72-(Phenylmethoxy)-1,3-propanediol1,3-Propanediol, 2-(benzyloxy)-DTXSID80163541RefChem:1061981DTXCID20860322-Benzyloxy-1,3-propanediol2-(Benzyloxy)propane-1,3-diol2-O-Benzylglycerol1,3-Propanediol, 2-(phenylmethoxy)-2-(Benzyloxy)-1,3-propanediol2-phenylmethoxypropane-1,3-diol

Show more names

2-(benzyloxy)-3-propanediol2-Benzyloxy-1,3-propanediol >2-phenylmethoxypropane-1,3-diol2-Benzyloxy-1,3-propanediol 99%2-(phenylmethoxy)-3-propanediol

MFCD00075493Glycerol 2-benzyl ether2-benzylglycerinBRN 19539262-(Phenylmethoxy)-1,3-propanediol; 2-O-Benzylglycerol;2-benzyloxypropane-1,3-diol2benzyloxy-1,3-propanediol4-06-00-02247 (Beilstein Handbook Reference)

Database identifiers

CAS: 14690-00-7
PubChem CID: 203567
DTXSID: DTXSID80163541
Nikkaji: J1.144.333H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 117

Physicochemical properties

Melting point: 38 · 38-40 °C (lit.)
Boiling point: 185 · 185-187 °C/10 mmHg (lit.)
Density: 1.16 · 1.160
refractive index: 1.488 · 1.4880 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Solid
pka: 13.91 · 13.91±0.10(Predicted)
color: Off-White
BRN: 1953926 · 1953926
InChI: InChI=1S/C10H14O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKey: UDIPIOHLDFSMLR-UHFFFAOYSA-N
SMILES: C(O)C(OCC1=CC=CC=C1)CO
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: TY3181000
hs_code: 2909498090
Toxicity: mouse,LD50,intraperitoneal,2300mg/kg (2300mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 450, 1952.
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Chemistry & industry

Applications

Uses2-BENZYLOXY-1,3-PROPANEDIOL is a gylcerol derivative used in the preparation of glycerides and their phosphonate analogs as potent inhibitors of lipase.