4-(Benzyloxy)butanoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
10385-30-5- Standard SMILES
O=C(O)CCCOCc1ccccc1- InChIKey
CXEFZVVLTJQWBF-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.09429431
Names & identifiers
- Preferred name
- 4-(Benzyloxy)butanoic acid
- IUPAC
- 4-phenylmethoxybutanoic acid
- English name
- 4-BENZYLOXYBUTYRIC ACID
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
4-(Benzyloxy)butanoic acid10385-30-5DTXSID30340163RefChem:515254DTXCID50291244628-164-44-Benzyloxybutyric acid4-phenylmethoxybutanoic acid4-(benzyloxy)butyric acidButanoic acid, 4-(phenylmethoxy)-MFCD013212574-Benzyloxybutanoic Acid
Show more names
KML-24CML-0094-Benzyloxybutyric acid 95%4-(Phenylmethoxy)butanoic acidButanoic acid,4-(phenylMethoxy)-
Butyric acid, 4-(benzyloxy)-4-(Benzyloxy)butanoicacid4-Benzyloxy-butyric acidSCHEMBL2911944-(Benzyloxy)butanoic acid #4-Benzyloxybutyric acid, 95%AKOS000187756CS-W022004
Database identifiers
- CAS
10385-30-5- PubChem CID
- 562201
- DTXSID
DTXSID30340163- EC Number
- 628-164-4
- Nikkaji
- J117.519J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 135 °C/0.3 · 135 °C/0.3 mmHg (lit.)
- Density
- 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.512(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 4.63 · 4.63±0.10(Predicted)
- form
- Oil
- color
- Colourless to Pale Yellow
- InChI
- InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
- InChIKey
- CXEFZVVLTJQWBF-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCCOCC1=CC=CC=C1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Applications
Uses4-Benzyloxybutyric acid may be used in the synthesis of benzyloxybutyryl (BOB) esters of alcohols by standard acylation techniques or by the Jacobsen asymmetric nucleophilic ring opening of epoxides.
General Description4-Benzyloxybutyric acid can be synthesized from γ-butyrolactone. It participates in the asymmetric total synthesis of erythromycin.
Upstream & downstream products
Upstream raw materials
Related reactions
23 records
Compound notes
Loading…