Basic information
- CAS
27151-66-2- Standard SMILES
COC(=O)CC(C)(C)CC(=O)O- InChIKey
NXCIJRYHLFBLML-UHFFFAOYSA-N- Molecular formula
- C8H14O4
- Average molar mass
- 174.19 g/mol
Names & identifiers
- Preferred name
- 5-Methoxy-3,3-dimethyl-5-oxopentanoic acid
- IUPAC
- 5-methoxy-3,3-dimethyl-5-oxopentanoic acid
- English name
- 5-methoxy-3,3-dimethyl-5-oxopentanoic acid
- Molecular formula
- C8H14O4
- Molecular weight
- 174.19
Names & synonyms
5-Methoxy-3,3-dimethyl-5-oxopentanoic acid27151-66-2RefChem:536678868-667-8MFCD20638266Pentanedioic acid, 3,3-dimethyl-, monomethyl esterSCHEMBL162441SCHEMBL59566941-Methyl 3,3-dimethylpentanedioateCBA15166AKOS022638846AT23156
Show more names
3,3-Dimethyl-pentanedioic acid monomethyl esterPentanedioic acid, 3,3-dimethyl-, 1-methyl ester
DA-07468SY1469535-Methoxy-3,3-dimethyl-5-oxopentanoicacidCS-02249383,3-dimethylpentanedioic acid monomethyl ester5-methoxy-3,3-dimethyl-5-oxo-pentanoic acid5-Methoxy-3,3-dimethyl-5-oxopentanoic acid #EN300-121879
Database identifiers
- CAS
27151-66-2- PubChem CID
- 547897
- EC Number
- 868-667-8
- Nikkaji
- J2.066.094E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Boiling point
- 126 · 126-127 °C(Press: 4.5 Torr)
- Density
- 1.097 · 1.097±0.06 g/cm3(Predicted)
- pka
- 4.65 · 4.65±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H318-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Chemistry & industry
Suppliers3 total
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
Related reactions
2 records
Compound notes
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