Basic information
- CAS
56423-43-9- Standard SMILES
CCCCCCCOC(=O)CC(C)C- InChIKey
NPBMPHKEFVCCEY-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Names & identifiers
- Preferred name
- Heptyl isovalerate
- IUPAC
- heptyl 3-methylbutanoate
- English name
- heptyl isovalerate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
Heptyl isovalerateheptyl 3-methylbutanoate56423-43-9Heptyl 3-methylbutyrateButanoic acid, 3-methyl-, heptyl esterEINECS 260-170-9479G1Y20YZN-HEPTYL ISOVALERATEAI3-33615DTXSID40204984RefChem:783741DTXCID70127475
Show more names
260-170-9heptyl isopentanoateUNII-479G1Y20YZSCHEMBL4316279AKOS024335053DB-319628NS00022388Q27259035
Database identifiers
- CAS
56423-43-9- PubChem CID
- 91850
- DTXSID
DTXSID40204984- UNII
- 479G1Y20YZ
- EC Number
- 260-170-9
- Nikkaji
- J183.049J
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 231.9 · 231.9±8.0 °C(Predicted)
- Density
- 0.869 · 0.869±0.06 g/cm3(Predicted)
- FLAVIS Number
- 9.392 · 09.392 | Heptyl isovalerate
- Odor
- 100 % · at 100.00 %. fruity woody animal
- Odor Type
- fruity
- LogP
- 4.705 · 4.705 (est)
- FDA UNII
- 479 G1Y20YZ · 479G1Y20YZ
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
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
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-methyl-, heptyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Suppliers6 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [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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