Basic information
- CAS
85508-08-3- Standard SMILES
CC=CC(C)C(=O)OCCCCCC- InChIKey
BSKRYZBCMPUFRS-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- 3-Pentenoic acid, 2-methyl-, hexyl ester
- IUPAC
- hexyl 2-methylpent-3-enoate
- English name
- FEMA 3693
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
85508-08-33-Pentenoic acid, 2-methyl-, hexyl esterDTXSID10866699FEMA No. 3693RefChem:95277DTXCID40814961EINECS 287-432-5hexyl 2-methylpent-3-enoateHexyl 2-methylpent-3-en-1-oateHexyl (E)-2-methyl-3-pentenoateSCHEMBL4231976BSKRYZBCMPUFRS-UHFFFAOYSA-N
Show more names
HEXYL 2-METHYL-3-PENTENOATEFEMA 3693FEMA NO 36932-Methyl-3-pentenoicacidhexylesterHEXYL 2-METHYL-3-PENTENOATE (HIGH CIS)
NS00064996NS00120513
Database identifiers
- CAS
85508-08-3- PubChem CID
- 154381
- DTXSID
DTXSID10866699- EC Number
- 287-432-5
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- FEMA
- 3693 · 3693 | HEXYL 2-METHYL-3&4-PENTENOATE
- Odor
- 100 % · at 100.00 %. fruity tropical sweet waxy spicy guaiacwood green cantaloupe rind
- Odor Type
- tropical
- LogP
- 4.53 · 4.53
- EPA Substance Registry System
- 3 · 3-Pentenoic acid, 2-methyl-, hexyl ester (85508-08-3)
- TSCA
- TSCA listed
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 Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
3-Pentenoic acid, 2-methyl-, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pentenoic acid, 2-methyl-, hexyl ester: ACTIVE
Suppliers3 total
上海问彩新材料科技有限公司15721586846 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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