1-Methylheptyl acetate
Basic information
- CAS
2051-50-5- Standard SMILES
CCCCCCC(C)OC(C)=O- InChIKey
SJFUDWKNZGXSLV-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- 1-Methylheptyl acetate
- IUPAC
- octan-2-yl acetate
- English name
- sec-octyl acetate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.2646
Names & synonyms
1-Methylheptyl acetate2-Octyl acetateoctan-2-yl acetate2051-50-52-Octanol, 2-acetate5ZRY6M2NLVNSC-65620DTXSID10862818RefChem:76391(+-)-2-ACETOXYOCTANEDTXCID40811536capryl acetate
Show more names
Einecs 259-195-8Acetic acid 2-methylheptyl ester
SJFUDWKNZGXSLV-UHFFFAOYSA-N2-Acetoxyoctane2-Octanol, acetatesec-Octyl acetateAcetic acid, sec-octyl ester54515-77-4NSC 65620EINECS 218-123-5
Database identifiers
- CAS
2051-50-5、54515-77-4- PubChem CID
- 97987
- DTXSID
DTXSID10862818- UNII
- 5ZRY6M2NLV
- EC Number
- 218-123-5、259-195-8
- Nikkaji
- J126.504K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- FDA UNII
- 7 WE7PHE2FP · 7WE7PHE2FP
- EPA Substance Registry System
- Acetic acid, sec-octyl ester (54515-77-4)
- 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: 2-Octanol, acetate
Chemical: Acetic acid, sec-octyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 1-methylheptyl acetate (EC: 218-123-5)
Other Safety Information
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
2-Octanol, 2-acetate: ACTIVE
Acetic acid, sec-octyl ester: INACTIVE
Suppliers
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Related reactions
2 records
Compound notes
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