2-Phenoxybutanoic acid
Properties
- Molecular formula
- C10H12O3
- Molar mass
- 180.20 g/mol
- Exact mass
- 180.0786 Da
- Melting point
- 98 °C
- Boiling point
- 258 °C
- logP
- 1.93Crippen estimate
- Polar surface area
- 46.5 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 4
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
13794-14-4SMILES
CCC(Oc1ccccc1)C(=O)OInChIKey
TVSPPYGAFOVROT-UHFFFAOYSA-NInChI
InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Butanoic acid, 2-phenoxy-
- Butyric acid, 2-phenoxy-
- Butyric acid, α-phenoxy-
- α-Phenoxybutyric acid
- 2-Phenoxybutyric acid
- DL-2-Phenoxybutyric acid
Work with 2-Phenoxybutanoic acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
DL-2-Phenoxypropionic acid940-31-858 % similar
2-Phenylbutyric acid90-27-754 % similar
(-)-2-Phenylbutyric acid938-79-454 % similar
2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-948 % similar
1,4-Benzodioxane-2-carboxylic acid34385-93-848 % similar
1,4-Benzodioxane-2-carboxylic acid3663-80-748 % similar
(R)-1,4-Benzodioxane-2-carboxylic acid70918-53-548 % similar
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid13403-01-546 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.