(+-)-3-Phenyllactic acid

HCID 3848CAS 828-01-3
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Basic information

Standard SMILES
O=C(O)C(O)Cc1ccccc1
InChIKey
VOXXWSYKYCBWHO-UHFFFAOYSA-N
Molecular formula
C9H10O3
Average molar mass
166.17 g/mol
Monoisotopic mass
166.06299418

Overview

3-phenyllactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate.

Names & identifiers

Preferred name
(+-)-3-Phenyllactic acid
IUPAC
2-hydroxy-3-phenylpropanoic acid
English name
DL-beta-Phenyllactic acid
Molecular formula
C9H10O3
Molecular weight
166.18

Names & synonyms

828-01-33-Phenyllactic acid(+-)-3-Phenyllactic acidSC6T4O59BKCHEBI:25998DTXSID30862436RefChem:905498DTXCID70204179212-580-4DL-3-Phenyllactic acid2-Hydroxy-3-phenylpropanoic acidDL-beta-Phenyllactic acid
Show more names
Phenyllactic acidDL-β-Phenyllactic acid3-Phenyl-2-hydroxypropanoic acidBa-2653Ai3-50440Einecs 212-580-43-phenyllacticaci(RS)-Phenyllactic acid
2-Hydroxy-3-phenylpropionic acid2-hydroxy-3-phenyl-propionic acidbeta-Phenyllactic acidDL-b-Phenyllactic acidL(-)-3-Phenyllactic acidBenzenepropanoic acid, alpha-hydroxy-MFCD00065928DL-Phenyllactic acid

Database identifiers

CAS
828-01-3
PubChem CID
3848
DTXSID
DTXSID30862436
ChEMBL
CHEMBL1778420
ChEBI
CHEBI:25998
UNII
SC6T4O59BK
EC Number
212-580-4
Nikkaji
J10.217B、J2.433.036B、J2.433.037K

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
57.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

LogP1.83
Melting Point98 °C
Physical DescriptionSolid
Collision Cross Section137.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physicochemical properties

Melting point
95 · 95-98 °C
Boiling point
254.38 °C · 254.38°C (rough estimate)
Density
1.265 · 1.265
refractive index
1.5286 · 1.5286 (estimate)
storage temp.
2 · 2-8°C
solubility
Acetonitrile (Slightly), DMSO (Slightly)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
hs_code
29181990
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Pharmacology

Tissue LocationsPlacenta

Uses & manufacturing

General Manufacturing InformationBenzenepropanoic acid, .alpha.-hydroxy-: INACTIVE

Applications

UsesReagent involved in biological studies of:Enantioselectivity of lipase in transesterificationOxidation by glycolate oxidase and catalase

Upstream & downstream products

Downstream products

Suppliers50 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

Additional notes

DefinitionChEBI: A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group.

Related reactions

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Linked notes

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