Basic information
- CAS
14007-02-4- Standard SMILES
CCCCOC(=O)C(O)c1ccccc1- InChIKey
QLVXFMSPNHAPMO-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- Butyl mandelate
- IUPAC
- butyl 2-hydroxy-2-phenylacetate
- English name
- N-BUTYL MANDELATE
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
Butyl mandelate14007-02-4EINECS 237-810-0Benzeneacetic acid, alpha-hydroxy-, butyl esterAI3-01789NSC 406147RefChem:122274237-810-0n-BUTYL MANDELATEbutyl 2-hydroxy-2-phenylacetateMandelic acid, butyl ester(+/-)-n-Butyl mandelate; AI 3-1789; Butyl 2-hydroxy-2-phenylacetate; NSC 406147
Show more names
Phenylhydroxyacetic acid butyl esterα-Hydroxybenzeneacetic acid butyl esterBenzeneacetic acid, α-hydroxy-, butyl ester
butyl hydroxy(phenyl)acetateSCHEMBL9094616QLVXFMSPNHAPMO-UHFFFAOYSA-NDTXSID601316870NSC406147NSC-406147Butyl hydroxy(phenyl)acetate, AldrichCPRNS00051683
Database identifiers
- CAS
14007-02-4- PubChem CID
- 85668
- DTXSID
DTXSID601316870- EC Number
- 237-810-0
- Nikkaji
- J216.817K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless to Pale Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Usesn-Butyl Mandelate is a compound used in the exploitation of cofactor versatility to convert a FAD-dependent Baeyer-Villager monooxygenase into a keto ketoreductase.
Suppliers9 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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