Hept-3-enyl isobutyrate
Basic information
- CAS
67801-45-0- Standard SMILES
CCCC=CCCOC(=O)C(C)C- InChIKey
RMOVDPSOWOBAKR-UHFFFAOYSA-N- Molecular formula
- C11H20O2
- Average molar mass
- 184.27 g/mol
- Monoisotopic mass
- 184.14632988
Overview
See also: 3-Heptenyl 2-methyl propanoate, (3E)- (annotation moved to).
Names & identifiers
- Preferred name
- Hept-3-enyl isobutyrate
- IUPAC
- hept-3-enyl 2-methylpropanoate
- English name
- hept-3-enyl isobutyrate
- Molecular formula
- C11H20O2
- Molecular weight
- 184.28
Names & synonyms
Hept-3-enyl isobutyrateDTXSID6052374RefChem:783560DTXCID6030946267-166-667801-45-0hept-3-enyl 2-methylpropanoate3-hepten-1-yl isobutyrateSCHEMBL4228076RMOVDPSOWOBAKR-UHFFFAOYSA-Nhept-3-en-1-yl 2-methylpropanoateNS00086619
Show more names
Einecs 267-166-6trans-3-Heptenyl2-methylpropanoate2-methyl-propanoic aci 3-heptenyl ester2-Methylpropionic acid 3-heptenyl esterPropanoic acid,2-methyl-,3-heptenyl esterPropanoic acid, 2-methyl-, 3-heptenyl esterPropanoic acid, 2-methyl-, 3-hepten-1-yl ester
Database identifiers
- CAS
67801-45-0- PubChem CID
- 105652
- DTXSID
DTXSID6052374- EC Number
- 267-166-6
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Boiling point
- 231.8 · 231.8±19.0 °C(Predicted)
- Density
- 0.887 · 0.887±0.06 g/cm3(Predicted)
- FEMA
- 3494 · 3494 | TRANS-3-HEPTENYL 2-METHYLPROPANOATE
- FLAVIS Number
- 9.528 · 09.528 | trans-3-Heptenyl isobutyrate
- JECFA Number
- 191 · 191
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.826 · 3.826 (est)
- EPA Substance Registry System
- 2 · Propanoic acid, 2-methyl-, 3-heptenyl ester (67801-45-0)
- 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.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Suppliers
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Related reactions
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Compound notes
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