Basic information
- CAS
2349-14-6- Standard SMILES
COC(=O)C=C(C)CCC=C(C)C- InChIKey
ACOBBFVLNKYODD-UHFFFAOYSA-N- Molecular formula
- C11H18O2
- Average molar mass
- 182.26 g/mol
- Monoisotopic mass
- 182.13067981
Overview
Methyl geranate has been reported in Leptospermum scoparium and Myrtus communis with data available.
Names & identifiers
- Preferred name
- Methyl 3,7-dimethylocta-2,6-dienoate
- IUPAC
- methyl 3,7-dimethylocta-2,6-dienoate
- English name
- Methylgeranate
- Molecular formula
- C11H18O2
- Molecular weight
- 182.26
Names & synonyms
methyl-3,7-dimethyl-2,6-octadienoateMETHYL 3,7-DIMETHYLOCTA-2,6-DIENOATE2349-14-6Methylgeranate(E)-methyl geranateSCHEMBL115233CHEMBL31849633,7-Dimethyl-2,6-octadienoic acid, methyl ester2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester2,6-Octadienoic acid methyl ester(E)-Methyl 3,7-dimethyl-2,6-octadienoate
Database identifiers
- CAS
2349-14-6- PubChem CID
- 70917
- DTXSID
DTXSID4047129- ChEMBL
CHEMBL3184963
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Boiling point
- 247.4 · 247.4±19.0 °C(Predicted)
- Density
- 0.909 · 0.909±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C, · -20°C, stored under nitrogen
- Appearance
- Colorless to light yellow Liquid
- LogP
- 3.97 · 3.970 (est)
- FDA UNII
- 26 YR95MGP2 · 26YR95MGP2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers8 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
河南科弘生物科技有限公司0371-55969461 18638736641 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Additional notes
DefinitionChEBI: Methyl geranate is a monoterpenoid.
Related reactions
3 records
Compound notes
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