Basic information
- CAS
153441-77-1- Standard SMILES
COC(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C- InChIKey
HVZNBHBPOHUKAF-NSHDSACASA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Names & identifiers
- Preferred name
- Methyl N-(phenoxycarbonyl)-L-valinate
- IUPAC
- methyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate
- English name
- N-(PHENOXYCARBONYL)-L-VALINE METHYL ESTER
- Molecular formula
- C13H17NO4
- Molecular weight
- 251.28
Names & synonyms
N-(Phenoxycarbonyl)-L-valine methyl estermethyl n-(phenoxycarbonyl)-l-valinateRefChem:817956414-500-5668-557-8153441-77-1N-(Phenyloxycarbonyl)-L-valine methyl esterPhenyloxycarbonyl-valine methyl estermethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoateL-Valine, N-(phenoxycarbonyl)-, methyl esterY8A482A85HUNII-Y8A482A85H
Show more names
N-(Phenoxy Carbonyl)-L-Valine Methyl Ester (PCE)
EC 414-500-5SCHEMBL9421783(S)-Methyl 3-methyl-2-((phenoxycarbonyl)amino)butanoateDTXSID60934751phenoxycarbonyl-L-valine methyl esterAKOS010380334NS00003684Methyl N-[hydroxy(phenoxy)methylidene]valinate
Database identifiers
- CAS
153441-77-1- PubChem CID
- 60952
- DTXSID
DTXSID60934751- UNII
- Y8A482A85H
- EC Number
- 414-500-5、668-557-8
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 58 · 58-62 °C(lit.)
- Boiling point
- 335 · 335.0±34.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- pka
- 9.63 · 9.63±0.46(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 A482A85H · Y8A482A85H
- Hazard statements
- 412 · H412
- Precautionary statements
- 273 · P273-P501
- Hazard Codes
- F+,C
- Risk Statements
- 12 · 12-19-20/21/22-34-40-52/53
- Safety Statements
- 16 · 16-26-29-33-36/37/39-45-61
- REACH Registrations
- Inactive
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
H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Hazard information
Regulatory InformationREACH registered substance: Methyl N-(phenoxycarbonyl)-L-valinate (EC: 414-500-5)
Hazard Classes and Categories
Aquatic Chronic 3 (100%)
Aquatic Chronic 3 (100%)
Hazardous to the aquatic environment (chronic) - category 3
Aquatic Chronic 3
Safety data
- risk_code
- 12-19-20/21/22-34-40-52/53
- hazard_code
- F+,C
- safety_code
- 16-26-29-33-36/37/39-45-61
- Hazard statements
- H412
- REACH Registrations
- Inactive
- Precautionary statements
- P273-P501
Chemistry & industry
Suppliers3 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
R&D Scientific Inc.+1-2266000236 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
2 records
Compound notes
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