N-Hexyl Caproate

CAT: 0286-H06140-03Size: 1000 gDry Ice: NoHazardous: No

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CAT#:0286-H06140-03Size:1000 g

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CAS Number

6378-65-0

Pictogram

07 - Irritant

UDF Signal Word

Warning

MDL Number

MFCD00053808

Hazard Statement

H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.

DOT Name

Not D.O.T.-Regulated

Precautions

P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Hexyl Hexanoate

Hexyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has a role as a volatile oil component, a flavouring agent, a fragrance and a plant metabolite. It is functionally related to a hexan-1-ol.

CAS Number	6378-65-0
PubChem CID	22873
IUPAC Name	hexyl hexanoate
Molecular Formula	C12H24O2
Molecular Weight	200.32
XLogP	4.4
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Heavy Atom Count	14
Formal Charge	0
Complexity	132

SMILES

CCCCCCOC(=O)CCCCC

InChI

InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

InChIKey

NCDCLPBOMHPFCV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6378-65-0

CID: 22873

Formula: C12H24O2

MW: 200.32

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	200.32
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Exact Mass	200.177630004
Monoisotopic Mass	200.177630004
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	132
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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N-Hexyl Caproate

Chemical Information

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