5-(3,4-Dimethoxyphenyl)pentanoic acid
Basic information
- CAS
1145-15-9- Standard SMILES
COc1ccc(CCCCC(=O)O)cc1OC- InChIKey
PIVDEYCOOAOYEI-UHFFFAOYSA-N- Molecular formula
- C13H18O4
- Average molar mass
- 238.28 g/mol
- Monoisotopic mass
- 238.12050905
Names & identifiers
- Preferred name
- 5-(3,4-Dimethoxyphenyl)pentanoic acid
- IUPAC
- 5-(3,4-dimethoxyphenyl)pentanoic acid
- English name
- 5-(3,4-dimethoxyphenyl)pentanoic acid
- Molecular formula
- C13H18O4
- Molecular weight
- 238.28
Names & synonyms
5-(3,4-dimethoxyphenyl)pentanoic acid1145-15-9DTXSID30286613RefChem:299606DTXCID30237761651-591-2Benzenepentanoic acid, 3,4-dimethoxy-NSC46662Benzenepentanoic acid,3,4-dimethoxy-SCHEMBL6314296SCHEMBL7095615PIVDEYCOOAOYEI-UHFFFAOYSA-N
Show more names
BAA14515MFCD02169623NSC-466625-(3,4-dimethoxyphenyl)pentanoicacidAKOS005878418ST079741SY221719DS-010179
Database identifiers
- CAS
1145-15-9- PubChem CID
- 240459
- DTXSID
DTXSID30286613- EC Number
- 651-591-2
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 75 · 75-77 °C
- Boiling point
- 394.9 · 394.9±32.0 °C(Predicted)
- Density
- 1.111 · 1.111±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
6 records
Compound notes
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