Allyl 3,5,5-trimethylhexanoate
Basic information
- CAS
71500-21-5- Standard SMILES
C=CCOC(=O)CC(C)CC(C)(C)C- InChIKey
NSXNWIWVNIJLHK-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Overview
See also: 5-Heptenoic acid, 3,3,6-trimethyl-, ethyl ester (annotation moved to).
Names & identifiers
- Preferred name
- Allyl 3,5,5-trimethylhexanoate
- IUPAC
- prop-2-enyl 3,5,5-trimethylhexanoate
- English name
- 2-Propenyl 3,5,5-trimethylhexanoate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
Allyl 3,5,5-trimethylhexanoate71500-37-3EINECS 275-536-3Hexanoic acid, 3,5,5-trimethyl-, 2-propenyl esterDTXSID401015812RefChem:554830DTXCID901419027275-536-3prop-2-enyl 3,5,5-trimethylhexanoate71500-21-52-Propenyl 3,5,5-trimethylhexanoate3,5,5-Trimethylhexanoic acid allyl ester
Show more names
ALLYL TRIMETHYL HEXANOATEprop-1-en-2-yl 3,5,5-trimethylhexanoateHexanoic acid, 3,5,5-trimethyl-, 2-propen-1-yl ester
prop-2-en-1-yl 3,5,5-trimethylhexanoateBRN 2079208G694AU5VCFHEXANOIC ACID, 3,5,5-TRIMETHYL-, ALLYL ESTERSCHEMBL3505818allyl 3,5,5-trimethyl hexanoateNSXNWIWVNIJLHK-UHFFFAOYSA-NAKOS006237135
Database identifiers
- CAS
71500-21-5、71500-37-3- PubChem CID
- 51330
- DTXSID
DTXSID401015812- UNII
- G694AU5VCF
- EC Number
- 275-536-3
- Nikkaji
- J59.813E
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fruity pineapple spicy
- Odor Type
- fruity
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.246 · 4.246 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 259 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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