Ethyl 3-oxo-6-heptenoate

HCID 247666
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Basic information

CAS
17605-06-0
Standard SMILES
C=CCCC(=O)CC(=O)OCC
InChIKey
BKXPKNYXXNYCBX-UHFFFAOYSA-N
Molecular formula
C9H14O3
Average molar mass
170.21 g/mol
Monoisotopic mass
170.09429431

Names & identifiers

Preferred name
Ethyl 3-oxo-6-heptenoate
IUPAC
ethyl 3-oxohept-6-enoate
English name
3-Oxo-6-heptenoic acid ethyl
Molecular formula
C9H14O3
Molecular weight
170.21

Names & synonyms

17605-06-0Ethyl 3-oxo-6-heptenoate6-Heptenoic acid, 3-oxo-, ethyl esterDTXSID40289670RefChem:138717DTXCID30240816631-504-4BKXPKNYXXNYCBX-UHFFFAOYSA-Nethyl 3-oxohept-6-enoate3-oxo-6-Heptenoic acid ethyl esterMFCD00026910NSC-62677
Show more names
2-Oxo-5-hexene-1-carboxylic acid ethyl ester
3-Oxo-6-heptenoic acid ethylNSC62677ethyl allylacetoacetateethyl3-oxohept-6-enoateTXZ24AG4SHSCHEMBL959397allylacetoacetic acid ethyl esterAKOS006343298

Database identifiers

CAS
17605-06-0
PubChem CID
247666
DTXSID
DTXSID40289670
UNII
TXZ24AG4SH
EC Number
631-504-4
Nikkaji
J24.747B

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
7
Heavy atoms
12

Physicochemical properties

Boiling point
107 · 107-111 °C(Press: 14 Torr)
Density
0.985 · 0.985±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
Chloroform, Methanol (Slightly)
pka
10.61 · 10.61±0.46(Predicted)
form
Oil

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07,GHS09
Hazard statements
H400-H319
Precautionary statements
P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Upstream & downstream products

Suppliers12 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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