alpha-Hexyl-gamma-butyrolactone

HCID 86736
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Basic information

CAS
18436-37-8
Standard SMILES
CCCCCCC1CCOC1=O
InChIKey
IBVDLVUXSDSVQF-UHFFFAOYSA-N
Molecular formula
C10H18O2
Average molar mass
170.25 g/mol
Monoisotopic mass
170.13067982

Names & identifiers

Preferred name
alpha-Hexyl-gamma-butyrolactone
IUPAC
3-hexyloxolan-2-one
English name
ALPHA-HEXYL-GAMMA-BUTYROLACTONE
Molecular formula
C10H18O2
Molecular weight
170.25

Names & synonyms

alpha-Hexyl-gamma-butyrolactone18436-37-83-Hexyldihydrofuran-2(3H)-onealpha-Decalactone2(3H)-Furanone, 3-hexyldihydro-3-Hexyldihydro-2(3H)-furanoneDTXSID70474374J0O5KWX81EINECS 242-316-3DTXCID5027437.ALPHA.-HEXYL-.GAMMA.-BUTYROLACTONEOCTANOIC ACID, 2-(2-HYDROXYETHYL)-, .GAMMA.-LACTONE
Show more names
A-HEXYL-G-BUTYROLACTONE3-hexyldihydro-2(3h)-furanon3-Hexyl-4,5-dihydrofuran-2(3H)-one3-Hexyl-3,4-dihydro-2(5H)-furanone
RefChem:555733ALPHA-HEXYL-GAMMA-BUTYROLACTONE, (+-)-.ALPHA.-HEXYL-.GAMMA.-BUTYROLACTONE, (+-)-OCTANOIC ACID, 2-(2-HYDROXYETHYL)-, GAMMA-LACTONE264-169-43-hexyloxolan-2-one3-hexyltetrahydrofuran-2-onea-hexylbutyrolactone

Database identifiers

CAS
18436-37-8
PubChem CID
86736
DTXSID
DTXSID7047437
ChEMBL
CHEMBL478639
UNII
4J0O5KWX81
EC Number
242-316-3
Nikkaji
J266.175F

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
12

Experimental & physicochemical properties

FragrancesFragrance Ingredient (3-Hexyldihydrofuran-2(3H)-one) -> IFRA transparency List

Physicochemical properties

Boiling point
146 °C · 146 °C / 16mmHg
Density
0 · 0,96 g/cm3
Odor
100 % · at 100.00 %. floral sweet grassy fruity green coconut
Odor Type
green
Cosmetics Ingredients Functions
PERFUMING
LogP
2.451 · 2.451 (est)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 70.3% (90 of 128) of all reports.

Warning

H319 (29.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 128 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: 2(3H)-Furanone, 3-hexyldihydro-

2(3H)-Furanone, 3-hexyldihydro-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2(3H)-Furanone, 3-hexyldihydro-: Human health tier I assessment
Hazard Classes and CategoriesEye Irrit. 2 (29.7%)

Safety data

tsca
TSCA listed
hs_code
2932190090
risk_code
20/21/22-36/37/38-36
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing Information2(3H)-Furanone, 3-hexyldihydro-: ACTIVE
Applications · 1 item

UsesAlpha-hexyl-gamma-butyrolactone has been suggested for usc in perfume compositions as a modifier for the more conventional lactoncs. It produces interesting variations in the fruity background notes of heavy Ambrc-like perfumes, and it does not produce the overly sweet or heavy - fruity notes often derived from Undccanolitlc.

Upstream & downstream products

Suppliers14 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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