Basic information
- CAS
785-17-1- Standard SMILES
O=C(O)CCC(=O)c1ccc2c(c1)CCCC2- InChIKey
KTIOSKUXBNFTFX-UHFFFAOYSA-N- Molecular formula
- C14H16O3
- Average molar mass
- 232.27 g/mol
- Monoisotopic mass
- 232.10994437
Names & identifiers
- Preferred name
- 4-Oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
- IUPAC
- 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
- English name
- 5,6,7,8-tetrahydro-gamma-oxonaphthalene-2-butyric acid
- Molecular formula
- C14H16O3
- Molecular weight
- 232.27
Names & synonyms
785-17-14-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid5,6,7,8-Tetrahydro-gamma-oxonaphthalene-2-butyric acidMFCD066552077D7GGR8GKM5,6,7,8-Tetrahydro-gamma-oxo-2-naphthalenebutanoic acidNSC-5254NSC-976374-(1,2,3,4-Tetrahydronaphthalen-6-yl)-4-oxobutanoic acid2-Naphthalenebutanoic acid, 5,6,7,8-tetrahydro-gamma-oxo-4-oxo-4-(5,6,7,8-tetrahydro-2-naphthalenyl)butanoic acidPropionic acid,6,7,8-tetrahydro-2-naphthoyl)-
Show more names
5,6,7,8-Tetrahydro-γ-oxo-2-naphthalenebutanoic acid2-Naphthalenebutanoic acid, 5,6,7,8-tetrahydro-γ-oxo-
2-Naphthalenebutanoic acid,6,7,8-tetrahydro-.gamma.-oxo-NSC5254EINECS 212-319-4UNII-7D7GGR8GKMNCIOpen2_006110MLS000773818SCHEMBL817710CHEMBL1330956
Database identifiers
- CAS
785-17-1- PubChem CID
- 69916
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Melting point
- 114 · 114-116 °C
- Boiling point
- 464.3 · 464.3±45.0 °C(Predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Predicted)
- pka
- 4.58 · 4.58±0.17(Predicted)
- form
- solid
- InChI
- 1S/C14H16O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7-8H2,(H,16,17)
- InChIKey
- KTIOSKUXBNFTFX-UHFFFAOYSA-N
- SMILES
- O=C(O)CCC(C(C=C1)=CC2=C1CCCC2)=O
- FDA UNII
- 7 D7GGR8GKM · 7D7GGR8GKM
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- WGK Germany
- 3 · WGK 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers6 total
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
上海锐谱医药科技有限公司15895968936 · [email protected]
江苏新素新材料有限公司0512-66387919 15251950002 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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