Octyl benzoate

HCID 66751CAS 94-50-8
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCCCCOC(=O)c1ccccc1
InChIKey
VECVSKFWRQYTAL-UHFFFAOYSA-N
Molecular formula
C15H22O2
Average molar mass
234.33 g/mol
Monoisotopic mass
234.16197994

Names & identifiers

Preferred name
Octyl benzoate
IUPAC
octyl benzoate
English name
octyl benzoate
Molecular formula
C15H22O2
Molecular weight
234.33

Names & synonyms

Octyl benzoate94-50-8Benzoic acid, octyl estern-Octyl benzoatecapryl benzoate1-octyl benzoate8JQ9R1SYRZN-OCTYL BENZOATEINECS 202-339-1NSC 21846NSC-21846DENA PF 681
Show more names
AI3-30501OCTYL ALCOHOL, BENZOATEDTXSID1059103CHEBI:156236BENZOIC ACID 1-OCTANYL ESTERRefChem:856083DTXCID2048901202-339-1

Database identifiers

CAS
94-50-8
PubChem CID
66751
DTXSID
DTXSID1059103
ChEMBL
CHEMBL118062
ChEBI
CHEBI:156236
UNII
8JQ9R1SYRZ
EC Number
202-339-1
Nikkaji
J167.507I

Properties

Computed structural properties

XLogP
5.7
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
9
Heavy atoms
17

Experimental & physicochemical properties

Kovats Retention Index · 3 items

1757；1756；1766；1772；1778.79；1764；1755；1758；1762；1774；1777；1756；1764；1772；1745；1755；1745

1792.23

2258；2249；2266；2284；2287；2270；2298；2300；2273；2287；2304

Physicochemical properties

Boiling point
182 · 182-183 °C(Press: 21 Torr)
Density
0.9614 g/cm3 · 0.9614 g/cm3
storage temp.
Sealed in dry,Room Temperature
solubility
Insoluble in water, soluble in alcohol and oils.
form
Colourless or very pale straw-coloured, slightly viscous liquid.
Odor
100 % · at 100.00 %. fruity balsam

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

tsca
TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, octyl ester: ACTIVE

Applications

UsesOctyl Benzoate is used as a fragrance agent.

Upstream & downstream products

Suppliers44 total

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Additional notes · 1 item

DefinitionChEBI: Octyl benzoate is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of octan-1-ol. It is found in the leaves of lemon balm. It has a role as a fragrance and a plant metabolite. It is functionally related to a benzoic acid and an octan-1-ol.

Related reactions

2 records
New reaction record

Linked notes

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