Basic information
- CAS
22348-95-4- Standard SMILES
CCCCCC(=O)CC(=O)OC- InChIKey
YKLCWZMIZHQGFV-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Methyl 3-oxooctanoate
- IUPAC
- methyl 3-oxooctanoate
- English name
- METHYL 3-KETOOCTANOATE
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
Methyl 3-oxooctanoateOctanoic acid, 3-oxo-, methyl esterEINECS 244-927-0DTXSID6066783RefChem:157528DTXCID2036669244-927-0YKLCWZMIZHQGFV-UHFFFAOYSA-N22348-95-4methyl 3-KETOOCTANOATE3-oxo-octanoic acid methyl esterMFCD00673472
Show more names
Methyl β-oxooctanoateMetyl caproyl acetateMethyl 3-ketocaprylate3-Oxooctanoic acid methyl ester3-Ketocaprylic acid methyl ester
methyl hexanoylacetate86LT7B2XX6SCHEMBL3142044AKOS006274772DB-058033CS-0450065NS00027137EN300-233981
Database identifiers
- CAS
22348-95-4- PubChem CID
- 89668
- DTXSID
DTXSID6066783- UNII
- 86LT7B2XX6
- EC Number
- 244-927-0
- Nikkaji
- J102.414K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Boiling point
- 109 °C · 109 °C(Press: 11 Torr)
- Density
- 0.969 · 0.969±0.06 g/cm3(Predicted)
- pka
- 10.53 · 10.53±0.46(Predicted)
- LogP
- 2.31 · 2.310 (est)
- EPA Substance Registry System
- 3 · Methyl 3-oxooctanoate (22348-95-4)
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationOctanoic acid, 3-oxo-, methyl ester: ACTIVE
Suppliers28 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Syntechem Co.,Ltd[email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
上海伯韵医药科技有限公司13817873692 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海贺康生物技术有限公司17721021104 18939837085 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
上海歆硕科技有限公司021-021-62165619 13917231399
上海源叶生物科技有限公司13636370518 · [email protected]
上海鹤成医药科技有限公司13564747822 · [email protected]
BOC Sciences[email protected]
上海特伯化学科技有限公司021-58170097 · [email protected]
上海相辉医药科技有限公司[email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
上海思阔化学科技有限公司021-33758897 · [email protected]
大连锐盈科技有限公司0411-86907150 15940963210 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
湖南秉航新材料有限公司0731-85567275 19313119732 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Henan Fengda Chemical Co., Ltd+86-371-86557731 +86-13613820652 · [email protected]
Related reactions
4 records
Compound notes
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