Basic information
- CAS
109-25-1- Standard SMILES
CCCCCCC(=O)OCCC(C)C- InChIKey
AFCXVDRTNQNGHS-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
3-methylbutyl heptanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isoamyl heptanoate
- IUPAC
- 3-methylbutyl heptanoate
- English name
- ISO-AMYL-HEPTANOATE
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
3-Methylbutyl heptanoateIsoamyl heptanoate109-25-1Heptanoic acid, 3-methylbutyl esterIsopentyl heptanoateEINECS 203-658-9BK698490B6AI3-33579DTXSID6059366HEPTANOIC ACID, ISOPENTYL ESTERRefChem:791547DTXCID1033119
Show more names
Isopentyl heptoateISO-AMYL-HEPTANOATEHeptanoic acid isoamyl esterHeptanoicacid,3-methylbutylester
203-658-9iso-Amyl n-heptanoateHeptanoic acid,3-methylbutyl esterUNII-BK698490B6Isopentyl heptanoate #SCHEMBL3506124CHEBI:2172033-methylbutyl ester heptanoic acid
Database identifiers
- CAS
109-25-1- PubChem CID
- 66955
- DTXSID
DTXSID6059366- ChEBI
CHEBI:217203- UNII
- BK698490B6
- EC Number
- 203-658-9
- Nikkaji
- J183.101A
Properties
Computed structural properties
- XLogP
- 4.3
- 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
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
- 9.599 · 09.599 | Isopentyl heptanoate
- Odor
- 100 % · at 100.00 %. fruity herbal grassy banana unripe fruit
- Odor Type
- herbal
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.705 · 4.705 (est)
- FDA UNII
- 698490 B6 · BK698490B6
- EPA Substance Registry System
- 3 · 3-Methylbutyl heptanoate (109-25-1)
- 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% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Heptanoic acid, 3-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Heptanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, 3-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptanoic acid, 3-methylbutyl ester: INACTIVE
Suppliers9 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
BOC Sciences[email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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