Basic information
- CAS
4335-77-7- Standard SMILES
O=C(O)C(O)(c1ccccc1)C1CCCCC1- InChIKey
YTRNSQPXEDGWMR-UHFFFAOYSA-N- Molecular formula
- C14H18O3
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.12559443
Names & identifiers
- Preferred name
- (+-)-Cyclohexylphenylglycolic acid
- IUPAC
- 2-cyclohexyl-2-hydroxy-2-phenylacetic acid
- English name
- 2-Cyclohexylmandelic acid
- Molecular formula
- C14H18O3
- Molecular weight
- 234.29
Names & synonyms
4335-77-7alpha-Cyclohexylmandelic acidCyclohexylphenylglycolic acidHexahydrobenzilic acid(+-)-Cyclohexylphenylglycolic acid2-Cyclohexyl-2-hydroxy-2-phenyl-acetic acidNSC-93969QH762W903UNSC-28945Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-RCC-32DTXSID50863369
Show more names
Oxybutynin Impurity DOxybutynin Related CoMpound Arcc32kl-007-m1lespedamine-2-hydroxy-phenyLCYCLOHEXYLMANDELICTIMTEC-BB SBB008619hexahydrobenzilicacid2-Cyclohexylmennic acid
RefChem:1049030DTXCID40218304224-380-42-cyclohexyl-2-hydroxy-2-phenylacetic acid2-cyclohexylmandelic acidCyclohexyl-hydroxy-phenyl-acetic acidCyclohexylmandelic acid2-cyclohexyl-2-hydroxy-phenylacetic acid
Database identifiers
- CAS
4335-77-7- PubChem CID
- 97700
- DTXSID
DTXSID50863369- ChEMBL
CHEMBL1333063- ChEBI
CHEBI:165187- UNII
- QH762W903U
- EC Number
- 224-380-4
- Nikkaji
- J1.824.762C、J205.717D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Melting point
- 163 °C · 163 °C
- Boiling point
- 135 ℃/3mm · 135℃/3mm
- Density
- 1.206 · 1.206±0.06 g/cm3(Predicted)
- RTECS
- 2770000 · GV2770000
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Sparingly)
- form
- Solid
- pka
- 3.49 · 3.49±0.25(Predicted)
- color
- White to pale brown
- InChI
- 1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
- InChIKey
- YTRNSQPXEDGWMR-UHFFFAOYSA-N
- SMILES
- OC(=O)C(O)(C1CCCCC1)c2ccccc2
- CAS DataBase Reference
- 4335 · 4335-77-7(CAS DataBase Reference)
- FDA UNII
- 762 W903U · QH762W903U
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H335
- Precautionary statements
- 261 · P261-P264-P280-P304+P340+P312-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41
- Safety Statements
- 26 · 26-39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29181990 · 29181990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (91.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)；Eye Dam. 1 (91.1%)；STOT SE 3 (95.6%)
Regulatory information
Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29181990
- risk_code
- 37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- safety_code
- 26-39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H318-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P280-P304+P340+P312-P305+P351+P338+P310
Chemistry & industry
Applications
DescriptionThis indole alkaloid occurs in the leaves of Lespedeza bicolor var. japonica and, when pure, is a colourless oil. Its MeOH solution, the ultraviolet spectrum exhibits absorption maxima at 223.4, 279 and 291 mJi. The crystalline hydrochloride has m.p. 163-4°C (dec.); the picrate forms long, yellow needles from MeOH, m.p. 160-2°C (dec.) and the styphnate, also yellow needles, has m.p. 170°C (dec.). The structure has been established as 3-(dimethylaminoethyl)-1-methoxyindole.
UsesAn intermediate in the synthesis of oxybutynin (O868525). Oxybutynin USP Related Compound A.
Usesintermediate for Oxybutynin HCl, Oxyphenonium Bromide
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Changzhou Carman Chemical Co., Ltd.15061933924
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
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Cato Research Chemicals Inc.020-81960175 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
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湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Additional notes
DefinitionChEBI: Alpha-Cyclohexylmandelic acid is a member of benzenes.
Related reactions
15 records
Compound notes
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