Basic information
- CAS
17131-52-1- Standard SMILES
COc1ccc(OCC(O)CO)cc1- InChIKey
UWZDUHTYIUMENV-UHFFFAOYSA-N- Molecular formula
- C10H14O4
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.08920892
Names & identifiers
- Preferred name
- 3-(4-Methoxyphenoxy)-1,2-propanediol
- IUPAC
- 3-(4-methoxyphenoxy)propane-1,2-diol
- English name
- 3-(4-Methoxyphenoxy)-1,2-propanediol
- Molecular formula
- C10H14O4
- Molecular weight
- 198.22
Names & synonyms
17131-52-13-(4-Methoxyphenoxy)-1,2-propanediolGTC7XJF9VR1,2-PROPANEDIOL, 3-(p-METHOXYPHENOXY)-EINECS 241-192-8NSC 113106BRN 2099432NSC-1131061,2-Propanediol, 3-(4-methoxyphenoxy)-4-06-00-05736 (Beilstein Handbook Reference)RAC-3-(4-METHOXYPHENOXY)PROPANE-1,2-DIOL3-(4'-METHOXYPHENOXY)-1,2-DIHYDROXYPROPANE
Show more names
Glycerol 1-(p-methoxyphenyl) ether3-(p-methoxyphenoxy)-2-propanediol3-(p-Methoxyphenoxy)propane-1,2-diol1,2-Propanediol,3-(4-methoxyphenoxy)-3-(4-METHOXY-PHENOXY)-PROPANE-1,2-DIOL3-[(4-methoxyphenyl)oxy]propane-1,2-diol
RefChem:92461241-192-8UWZDUHTYIUMENV-UHFFFAOYSA-N3-(4-Methoxyphenoxy)propane-1,2-diol3-(p-Methoxyphenoxy)-1,2-propanediolNSC113106UNII-GTC7XJF9VROprea1_711248
Database identifiers
- CAS
17131-52-1- PubChem CID
- 28301
- DTXSID
DTXSID301290546- UNII
- GTC7XJF9VR
- EC Number
- 241-192-8
- Nikkaji
- J50.856J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Melting point
- 76 · 76-80 °C (lit.)
- Boiling point
- 176 · 176-178 °C(Press: 2.5 Torr)
- Density
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- pka
- 13.4 · 13.40±0.20(Predicted)
- form
- solid
- InChI
- 1S/C10H14O4/c1-13-9-2-4-10(5-3-9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
- InChIKey
- UWZDUHTYIUMENV-UHFFFAOYSA-N
- SMILES
- COc1ccc(OCC(O)CO)cc1
- FDA UNII
- 7 XJF9VR · GTC7XJF9VR
- UNSPSC Code
- 12162002 · 12162002
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-27-36/37/39
- WGK Germany
- 3 · 3
- RTECS
- 8405000 · TY8405000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- TY8405000
- Toxicity
- mouse,LD50,intraperitoneal,1650mg/kg (1650mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)BEHAVIORAL: MUSCLE WEAKNESSLUNGS, THORAX, OR RESPIRATION: OTHER CHANGES,Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 470, 1948.
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-27-36/37/39
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers12 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
南京博济达医药科技有限公司18762407961 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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