Basic information
- CAS
3128-07-2- Standard SMILES
CC(=O)CCCCC(=O)O- InChIKey
IZOQMUVIDMLRDC-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Names & identifiers
- Preferred name
- 6-Oxoheptanoic acid
- IUPAC
- 6-oxoheptanoic acid
- English name
- 5-Acetylvaleric acid
- Molecular formula
- C7H12O3
- Molecular weight
- 144.17
Names & synonyms
5-Acetylvaleric Acid6-Oxoheptanoic acid3128-07-24U902I8QZONSC-167591DTXSID20953322EINECS 221-512-2NSC 167591RefChem:544240DTXCID401381376221-512-2Heptanoic acid, 6-oxo-
Show more names
6-oxoheptanoate6-Ketoenanthic acid5-Acetylpentanoic acid6-Oxoheptanoic acid 98%5-Acetylvaleric acid 96%5-Acetylvaleric acid, 97%, 97%
5-aceto valeric acid6-oxo-heptanoic acidMFCD000514795-Acetylvalericacid6-ketoheptanoic acid6-Oxoheptanoic acid #6-oxo-n-heptanoic acidUNII-4U902I8QZO
Database identifiers
- CAS
3128-07-2- PubChem CID
- 98810
- DTXSID
DTXSID20953322- ChEBI
CHEBI:179403- UNII
- 4U902I8QZO
- EC Number
- 221-512-2
- Nikkaji
- J206.099J
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Melting point
- 35 · 35-37 °C (lit.)
- Boiling point
- 158 · 158-162 °C/9 mmHg (lit.)
- Density
- 1.059 g/mL · 1.059 g/mL at 25 °C (lit.)
- refractive index
- 1.449 · 1.449
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 4.69 · 4.69±0.10(Predicted)
- form
- crystalline solid
- color
- White
- Water Solubility
- Soluble in water
- Sensitive
- Hygroscopic
- BRN
- 1362931 · 1362931
- InChI
- InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
- InChIKey
- IZOQMUVIDMLRDC-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCCCC(=O)C
- CAS DataBase Reference
- 3128 · 3128-07-2(CAS DataBase Reference)
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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (88.6%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29181990
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
Chemistry & industry
Applications
Uses5-Acetylvaleric acid, is used as a reagent to synthesize new penicillins containing keto acids as side chains. It is also used to study the various metabolic pathways of 4-hydroxypentanoate and Levulinate. It is also used as an Pharmaceutical intermediate.
General Description6-Oxoheptanoic acid is a monocarboxylic acid with acyl functional group. Mass spectrometric characterization of 6-oxoheptanoic acid by electrospray ionization coupled to a triple quadrupole and TOF analyzer hybrid system has been reported.
Suppliers76 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Jinan Liheng Biotechnology Co., Ltd.15865262812 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
29 records
Compound notes
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