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Hexyl benzoate

HCID 23235
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
6789-88-4
Standard SMILES
CCCCCCOC(=O)c1ccccc1
InChIKey
UUGLJVMIFJNVFH-UHFFFAOYSA-N
Molecular formula
C13H18O2
Average molar mass
206.28 g/mol
Monoisotopic mass
206.13067981

Overview

Hexyl benzoate is a clear colorless liquid. (NTP, 1992)

Names & identifiers

Preferred name
Hexyl benzoate
IUPAC
hexyl benzoate
English name
Hexyl benzoate
Molecular formula
C13H18O2
Molecular weight
206.28

Names & synonyms

Hexyl benzoateBenzoic acid, hexyl esterN-HEXYL BENZOATEBenzoic acid n-hexyl esterBenzoic Acid Hexyl EsterHexylbenzoateUNII-VR3C36EKJRDTXSID9025403EINECS 229-856-5HSDB 6031BRN 2048117N-HEXYL BENZOATE [HSDB]
Show more names
Hexylbenzoat1-hexylbenzoateBenzoic acid hexylHexyl Benzoate >n-Hexylbenzoate,98+%HEXYL BENZOATE 98+%Hexyl benzoate(kosher)
AI3-02064FEMA 3691HEXYL BENZOATE [FHFI]DTXCID5054034-09-00-00293 (Beilstein Handbook Reference)nHexylbenzoateNHexyl benzoate1Hexyl benzoate

Database identifiers

CAS
6789-88-4
PubChem CID
23235
DTXSID
DTXSID9025403
ChEMBL
CHEMBL2260717
ChEBI
CHEBI:165206
UNII
VR3C36EKJR
EC Number
229-856-5
Nikkaji
J36.024D

Properties

Computed structural properties

XLogP
4.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
7
Heavy atoms
15
Formal charge
0
Complexity
171

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesDielectric constant
FragrancesFragrance Ingredient (Hexyl benzoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 items

0.979 at 70.7 °F (NTP, 1992) - Less dense than water; will float

0.978-0.984

Flavoring AgentsEU Flavoring substances
Solubility · 4 items

less than 1 mg/mL at 68 °F (NTP, 1992)

INSOL IN WATER; SOL IN ALCOHOL, ACETONE

insoluble in water, glycerol; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Flash Point · 2 items

greater than 200 °F (NTP, 1992)

[HSDB] 148 °C

Boiling Point

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 · 3 items

This chemical does not meet GHS hazard criteria for 93.9% (1547 of 1648) of all reports.

Not Classified

Aggregated GHS information provided per 1648 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 4 items

Chemical: Benzoic acid, hexyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

REACH registered substance: Hexyl benzoate (EC: 229-856-5)

Benzoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, hexyl ester: Human health tier I assessment
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include mild skin and eye irritation.
Hazards SummaryA mild skin and eye irritant; [CAMEO] Safe when used as a flavoring agent; [JECFA]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile · 1 item

HEXYL BENZOATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Uses · 2 items

Used as a fragrance (e.g., for perfumes, soaps, detergents, and creams); [HSDB]

FRAGRANCE, EG, FOR PERFUMES, SOAPS, DETERGENTS & CREAMS

U.S. Exports · 2 items

(1979) No Data

(1981) No Data

U.S. Imports · 2 items

(1979) 2.00X10+5 GRAMS (PRINCPL CUSTMS DISTS)

(1982) 9.99X10+4 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 2 items

(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1981) No Data

Methods of ManufacturingESTERIFICATION OF BENZOIC ACID WITH N-HEXYL ALCOHOL
Household ProductsInformation on 1 consumer products that contain Hexyl Benzoate in the following categories is provided:
Use Classification · 3 items

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, hexyl ester: ACTIVE
Applications · 4 items

DescriptionHexyl benzoate has a woody-green, piney balsamic odor. Hexyl benzoate may be synthesized by esterification of n-hexanol with benzoic acid under azeotropic conditions.

Related reactions

1 records
New reaction record
HRID 2126310 reaction equation
HRID 2126310As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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· 4 items

522 °F at 770 mmHg (NTP, 1992)

272 °C AT 770 MM HG

272.00 °C. @ 760.00 mm Hg

272 °C

Vapor Density · 2 items

7.1 (NTP, 1992) - Heavier than air; will sink (Relative to Air)

7.1

Vapor Pressure · 2 items

32 mmHg at 72 °F ; 47 mmHg at 124 °F; 81 mmHg at 167 °F (NTP, 1992)

32.0 [mmHg]

Refractive Index1.490-1.500

Physicochemical properties

Boiling point
272 °C · 272 °C(lit.)
Density
0.98 g/mL · 0.98 g/mL at 25 °C(lit.)
vapor pressure
0.2 Pa · 0.2Pa at 24℃
refractive index
20 · n20/D 1.493(lit.)
FEMA
3691 · 3691 | HEXYL BENZOATE
FLAVIS Number
9.768 · 09.768 | Hexyl benzoate
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature
solubility
Insoluble in water
form
clear liquid
color
Colorless to Almost colorless
Odor
100 % · at 100.00 %. fresh balsam sappy clean woody
Odor Type
balsamic
biological source
synthetic
Water Solubility
15.1 mg/L · 15.1mg/L at 24℃
JECFA Number
854 · 854
BRN
2048117 · 2048117
Major Application
flavors and fragrances
Cosmetics Ingredients Functions
PERFUMING
InChI
1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKey
UUGLJVMIFJNVFH-UHFFFAOYSA-N
SMILES
CCCCCCOC(=O)c1ccccc1
LogP
5.1 at · 5.1 at 25℃
Substances Added to Food (formerly EAFUS)
HEXYL BENZOATE
CAS DataBase Reference
6789 · 6789-88-4(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
3 C36EKJR · VR3C36EKJR
NIST Chemistry Reference
Benzoic acid, hexyl ester(6789-88-4)
EPA Substance Registry System
Benzoic acid, hexyl ester (6789-88-4)
UNSPSC Code
12164502 · 12164502
NACRES
21 · NA.21
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
315 · H315
Precautionary statements
302 · P302+P352
PPE
Eyeshields, Gloves
Risk Statements
38 · 38-36/38
Safety Statements
36 · 36-60-37-26-23
WGK Germany
2 · 2
RTECS
1490000 · DH1490000
TSCA
TSCA listed
HS Code
29163100 · 29163100
Storage Class
10 · 10 - Combustible liquids
Hazard Classifications
2 · Skin Irrit. 2
Hazardous Substances Data
6789 · 6789-88-4(Hazardous Substances Data)
REACH Registrations
Active
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesNot Classified

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

PPE
Eyeshields, Gloves
wgk
2
tsca
TSCA listed
rtecs
DH1490000
hs_code
29163100
risk_code
38-36/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
36-60-37-26-23
Storage Class
10 - Combustible liquids
Hazard statements
H315
REACH Registrations
Active
Hazard Classifications
Skin Irrit. 2
Precautionary statements
P302+P352
Hazardous Substances Data
6789-88-4(Hazardous Substances Data)

OccurrenceReported found in lingonberry, peach, apricot, Parmesan cheese, butter, black tea, yellow passion fruit, sopadilla fruit (Achras sapota L.) and Roman chamomile oil.

UsesHexyl benzoate is used as a fragrance for soaps, perfumes, and creams.

General DescriptionClear colorless liquid.

Preparation methods

PreparationBy esterification of n-hexanol with benzoic acid under azeotropic conditions

Upstream & downstream products

Upstream raw materials

Benzylhexyl ethercis-3-Hexenyl benzoateCarbamic acid, N-benzoyl-N-(phenylmethyl)-, 1,1-dimethylethyl ester1-BromohexaneBenzaldehydeEthyl benzoateMethyl benzoate1-Hexanol

Additional notes

DefinitionChEBI: Hexyl benzoate is a benzoate ester.