Basic information
- CAS
16646-42-7- Standard SMILES
CC1(C(=O)O)CC=CCC1- InChIKey
FKOPGCJIAFSDAO-UHFFFAOYSA-N- Molecular formula
- C8H12O2
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.08372962
Names & identifiers
- Preferred name
- 1-Methylcyclohex-3-ene-1-carboxylic acid
- IUPAC
- 1-methylcyclohex-3-ene-1-carboxylic acid
- English name
- 1-Methyl-3-cyclohexenecarboxylicacid
- Molecular formula
- C8H12O2
- Molecular weight
- 140.18
Names & synonyms
1-methylcyclohex-3-ene-1-carboxylic acid1-Methyl-3-cyclohexene-1-carboxylic acidDTXSID90937199RefChem:434575DTXCID701365775983-185-916646-42-71-methylcyclohex-3-enecarboxylic acid3-Cyclohexene-1-carboxylic acid, 1-methyl-1-Methyl-3-cyclohexenecarboxylic acidMFCD017351941-METHYL-3-CYCLOHEXENECARBOXYLICACID
Show more names
1-methyl-3-cyclohexylenecarboxylic acid
1-Methyl-cyclohex-3-enecarboxylic acidBRN 06371363-Cyclohexene-1-carboxylicacid, 1-methyl-SCHEMBL911793-09-00-00163 (Beilstein Handbook Reference)AKOS006276833AC-37506AS-65519
Database identifiers
- CAS
16646-42-7- PubChem CID
- 86046
- DTXSID
DTXSID90937199- EC Number
- 983-185-9
- Nikkaji
- J34.013H
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 78 · 78-79 °C
- Boiling point
- 75 · 75-77 °C(Press: 18 Torr)
- Density
- 0.9945 g/cm3 · 0.9945 g/cm3
- storage temp.
- Store at room temperature
- pka
- 4.79 · 4.79±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C8H12O2/c1-8(7(9)10)5-3-2-4-6-8/h2-3H,4-6H2,1H3,(H,9,10)
- InChIKey
- FKOPGCJIAFSDAO-UHFFFAOYSA-N
- SMILES
- C1(C)(C(O)=O)CCC=CC1
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers38 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
卓瑞宁（上海）科技有限公司18163338995 18163338995
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
北京伊诺凯科技有限公司15652467323 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
Related reactions
5 records
Compound notes
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